2-bromoethanol;2-(2-bromoethoxy)oxane;5-(bromomethyl)-3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole;2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol;methyl 3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate;methyl 5-nitro-1H-pyrazole-3-carboxylate;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;[3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-5-yl]methanol;5-nitro-1H-pyrazole-3-carboxylic acid;oxolane

C68H99Br4N21O33 — CID 163919735

IUPAC2-bromoethanol;2-(2-bromoethoxy)oxane;5-(bromomethyl)-3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole;2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol;methyl 3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate;methyl 5-nitro-1H-pyrazole-3-carboxylate;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;[3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-5-yl]methanol;5-nitro-1H-pyrazole-3-carboxylic acid;oxolane
SMILESBrCCOC1CCCCO1.C1CCOC1.COC(=O)c1cc([N+](=O)[O-])[nH]n1.COC(=O)c1cc([N+](=O)[O-])nn1CCOC1CCCCO1.O=C(O)c1cc([N+](=O)[O-])[nH]n1.O=[N+]([O-])c1cc(CBr)n(CCO)n1.O=[N+]([O-])c1cc(CBr)n(CCOC2CCCCO2)n1.O=[N+]([O-])c1cc(CO)n(CCOC2CCCCO2)n1.O=[N+]([O-])c1cc2n(n1)CCOC2.OCCBr
InChIInChI=1S/C12H17N3O6.C11H16BrN3O4.C11H17N3O5.C7H13BrO2.C6H8BrN3O3.C6H7N3O3.C5H5N3O4.C4H3N3O4.C4H8O.C2H5BrO/c1-19-12(16)9-8-10(15(17)18)13-14(9)5-7-21-11-4-2-3-6-20-11;12-8-9-7-10(15(16)17)13-14(9)4-6-19-11-3-1-2-5-18-11;15-8-9-7-10(14(16)17)12-13(9)4-6-19-11-3-1-2-5-18-11;8-4-6-10-7-3-1-2-5-9-7;7-4-5-3-6(10(12)13)8-9(5)1-2-11;10-9(11)6-3-5-4-12-2-1-8(5)7-6;1-12-5(9)3-2-4(7-6-3)8(10)11;8-4(9)2-1-3(6-5-2)7(10)11;1-2-4-5-3-1;3-1-2-4/h8,11H,2-7H2,1H3;7,11H,1-6,8H2;7,11,15H,1-6,8H2;7H,1-6H2;3,11H,1-2,4H2;3H,1-2,4H2;2H,1H3,(H,6,7);1H,(H,5,6)(H,8,9);1-4H2;4H,1-2H2
InChIKeyQZJUSLPVZHONOE-UHFFFAOYSA-N
MW2058.27 g/mol
LogP8.39
Rot. Bonds31

About 2-bromoethanol;2-(2-bromoethoxy)oxane;5-(bromomethyl)-3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole;2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol;methyl 3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate;methyl 5-nitro-1H-pyrazole-3-carboxylate;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;[3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-5-yl]methanol;5-nitro-1H-pyrazole-3-carboxylic acid;oxolane

2-bromoethanol;2-(2-bromoethoxy)oxane;5-(bromomethyl)-3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole;2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol;methyl 3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate;methyl 5-nitro-1H-pyrazole-3-carboxylate;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;[3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-5-yl]methanol;5-nitro-1H-pyrazole-3-carboxylic acid;oxolane (PubChem CID 163919735) has the molecular formula C68H99Br4N21O33 and a molecular weight of 2058.27 g/mol. Its IUPAC name is 2-bromoethanol;2-(2-bromoethoxy)oxane;5-(bromomethyl)-3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole;2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol;methyl 3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate;methyl 5-nitro-1H-pyrazole-3-carboxylate;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;[3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-5-yl]methanol;5-nitro-1H-pyrazole-3-carboxylic acid;oxolane.

Molecular Properties

Compound Name2-bromoethanol;2-(2-bromoethoxy)oxane;5-(bromomethyl)-3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole;2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol;methyl 3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate;methyl 5-nitro-1H-pyrazole-3-carboxylate;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;[3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-5-yl]methanol;5-nitro-1H-pyrazole-3-carboxylic acid;oxolane
PubChem CID163919735
Molecular FormulaC68H99Br4N21O33
Molecular Weight2058.27 g/mol
Exact Mass2053.34
IUPAC Name2-bromoethanol;2-(2-bromoethoxy)oxane;5-(bromomethyl)-3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole;2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol;methyl 3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate;methyl 5-nitro-1H-pyrazole-3-carboxylate;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;[3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-5-yl]methanol;5-nitro-1H-pyrazole-3-carboxylic acid;oxolane
SMILESBrCCOC1CCCCO1.C1CCOC1.COC(=O)c1cc([N+](=O)[O-])[nH]n1.COC(=O)c1cc([N+](=O)[O-])nn1CCOC1CCCCO1.O=C(O)c1cc([N+](=O)[O-])[nH]n1.O=[N+]([O-])c1cc(CBr)n(CCO)n1.O=[N+]([O-])c1cc(CBr)n(CCOC2CCCCO2)n1.O=[N+]([O-])c1cc(CO)n(CCOC2CCCCO2)n1.O=[N+]([O-])c1cc2n(n1)CCOC2.OCCBr
InChIInChI=1S/C12H17N3O6.C11H16BrN3O4.C11H17N3O5.C7H13BrO2.C6H8BrN3O3.C6H7N3O3.C5H5N3O4.C4H3N3O4.C4H8O.C2H5BrO/c1-19-12(16)9-8-10(15(17)18)13-14(9)5-7-21-11-4-2-3-6-20-11;12-8-9-7-10(15(16)17)13-14(9)4-6-19-11-3-1-2-5-18-11;15-8-9-7-10(14(16)17)12-13(9)4-6-19-11-3-1-2-5-18-11;8-4-6-10-7-3-1-2-5-9-7;7-4-5-3-6(10(12)13)8-9(5)1-2-11;10-9(11)6-3-5-4-12-2-1-8(5)7-6;1-12-5(9)3-2-4(7-6-3)8(10)11;8-4(9)2-1-3(6-5-2)7(10)11;1-2-4-5-3-1;3-1-2-4/h8,11H,2-7H2,1H3;7,11H,1-6,8H2;7,11,15H,1-6,8H2;7H,1-6H2;3,11H,1-2,4H2;3H,1-2,4H2;2H,1H3,(H,6,7);1H,(H,5,6)(H,8,9);1-4H2;4H,1-2H2
InChIKeyQZJUSLPVZHONOE-UHFFFAOYSA-N
XLogP8.39
TPSA691.33 Ų
H-Bond Donors6
H-Bond Acceptors44
Rotatable Bonds31
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002058.27
LogP ≤ 58.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromoethanol;2-(2-bromoethoxy)oxane;5-(bromomethyl)-3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole;2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol;methyl 3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate;methyl 5-nitro-1H-pyrazole-3-carboxylate;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;[3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-5-yl]methanol;5-nitro-1H-pyrazole-3-carboxylic acid;oxolane with MolForge

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Related Compounds

[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 158128591
1-bromopropane;methyl 1-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 2-[2-(oxan-2-yloxy)ethyl]pyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate
CID 160981018
bis([1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol);6-chloro-4-(3-chloro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(3-chloro-2-methoxyanilino)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;1,2-dibromoethane;bis(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-amine);2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;5-nitro-1H-pyrazole-3-carboxylic acid;(5-nitro-1H-pyrazol-3-yl)methanol
CID 163790232
2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol
CID 135241157
[2-(2-bromoethyl)-5-nitro-1H-pyrazol-2-ium-3-yl]methanol;[1-(2-bromoethyl)-3-nitropyrazol-5-yl]methanol;2-chloro-4-(3-chloro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-chloro-2-methoxyanilino)-2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;1,2-dibromoethane;bis(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-amine);2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;5-nitro-1H-pyrazole-3-carboxylic acid;(5-nitro-1H-pyrazol-3-yl)methanol
CID 163474491
1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 59984584
ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate
CID 59984579
5-nitro-1H-pyrazole-3-carboxylic acid
CID 86222684
ethyl 3-(4-cyanophenyl)-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate
CID 58610218
methyl 1-[2-(oxan-2-yloxy)ethyl]-5-propan-2-yltriazole-4-carboxylate
CID 102643841
2-(2-bromoethoxy)oxane;methane;methyl 4-bromo-3-hydroxy-2-methylbenzoate;methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 159076338
1-[2-(oxan-2-yloxy)ethyl]pyrazole-4-carboxylic acid
CID 22064747

Frequently Asked Questions

What is the IUPAC name of 2-bromoethanol;2-(2-bromoethoxy)oxane;5-(bromomethyl)-3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole;2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol;methyl 3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate;methyl 5-nitro-1H-pyrazole-3-carboxylate;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;[3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-5-yl]methanol;5-nitro-1H-pyrazole-3-carboxylic acid;oxolane?
The IUPAC name of 2-bromoethanol;2-(2-bromoethoxy)oxane;5-(bromomethyl)-3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole;2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol;methyl 3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate;methyl 5-nitro-1H-pyrazole-3-carboxylate;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;[3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-5-yl]methanol;5-nitro-1H-pyrazole-3-carboxylic acid;oxolane (CID 163919735) is 2-bromoethanol;2-(2-bromoethoxy)oxane;5-(bromomethyl)-3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole;2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol;methyl 3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate;methyl 5-nitro-1H-pyrazole-3-carboxylate;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;[3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-5-yl]methanol;5-nitro-1H-pyrazole-3-carboxylic acid;oxolane.
What is the SMILES notation for 2-bromoethanol;2-(2-bromoethoxy)oxane;5-(bromomethyl)-3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole;2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol;methyl 3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate;methyl 5-nitro-1H-pyrazole-3-carboxylate;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;[3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-5-yl]methanol;5-nitro-1H-pyrazole-3-carboxylic acid;oxolane?
The canonical SMILES for 2-bromoethanol;2-(2-bromoethoxy)oxane;5-(bromomethyl)-3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole;2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol;methyl 3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate;methyl 5-nitro-1H-pyrazole-3-carboxylate;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;[3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-5-yl]methanol;5-nitro-1H-pyrazole-3-carboxylic acid;oxolane is BrCCOC1CCCCO1.C1CCOC1.COC(=O)c1cc([N+](=O)[O-])[nH]n1.COC(=O)c1cc([N+](=O)[O-])nn1CCOC1CCCCO1.O=C(O)c1cc([N+](=O)[O-])[nH]n1.O=[N+]([O-])c1cc(CBr)n(CCO)n1.O=[N+]([O-])c1cc(CBr)n(CCOC2CCCCO2)n1.O=[N+]([O-])c1cc(CO)n(CCOC2CCCCO2)n1.O=[N+]([O-])c1cc2n(n1)CCOC2.OCCBr.
What is the InChIKey of 2-bromoethanol;2-(2-bromoethoxy)oxane;5-(bromomethyl)-3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole;2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol;methyl 3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate;methyl 5-nitro-1H-pyrazole-3-carboxylate;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;[3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-5-yl]methanol;5-nitro-1H-pyrazole-3-carboxylic acid;oxolane?
The InChIKey is QZJUSLPVZHONOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O6.C11H16BrN3O4.C11H17N3O5.C7H13BrO2.C6H8BrN3O3.C6H7N3O3.C5H5N3O4.C4H3N3O4.C4H8O.C2H5BrO/c1-19-12(16)9-8-10(15(17)18)13-14(9)5-7-21-11-4-2-3-6-20-11;12-8-9-7-10(15(16)17)13-14(9)4-6-19-11-3-1-2-5-18-11;15-8-9-7-10(14(16)17)12-13(9)4-6-19-11-3-1-2-5-18-11;8-4-6-10-7-3-1-2-5-9-7;7-4-5-3-6(10(12)13)8-9(5)1-2-11;10-9(11)6-3-5-4-12-2-1-8(5)7-6;1-12-5(9)3-2-4(7-6-3)8(10)11;8-4(9)2-1-3(6-5-2)7(10)11;1-2-4-5-3-1;3-1-2-4/h8,11H,2-7H2,1H3;7,11H,1-6,8H2;7,11,15H,1-6,8H2;7H,1-6H2;3,11H,1-2,4H2;3H,1-2,4H2;2H,1H3,(H,6,7);1H,(H,5,6)(H,8,9);1-4H2;4H,1-2H2.
What are the key properties of 2-bromoethanol;2-(2-bromoethoxy)oxane;5-(bromomethyl)-3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole;2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol;methyl 3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate;methyl 5-nitro-1H-pyrazole-3-carboxylate;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;[3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-5-yl]methanol;5-nitro-1H-pyrazole-3-carboxylic acid;oxolane?
2-bromoethanol;2-(2-bromoethoxy)oxane;5-(bromomethyl)-3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole;2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol;methyl 3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate;methyl 5-nitro-1H-pyrazole-3-carboxylate;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;[3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-5-yl]methanol;5-nitro-1H-pyrazole-3-carboxylic acid;oxolane has a molecular weight of 2058.27 g/mol, XLogP of 8.39, 31 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethanol;2-(2-bromoethoxy)oxane;5-(bromomethyl)-3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole;2-[5-(bromomethyl)-3-nitropyrazol-1-yl]ethanol;methyl 3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate;methyl 5-nitro-1H-pyrazole-3-carboxylate;2-nitro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine;[3-nitro-1-[2-(oxan-2-yloxy)ethyl]pyrazol-5-yl]methanol;5-nitro-1H-pyrazole-3-carboxylic acid;oxolane is sourced from PubChem (CID 163919735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).