dichloromethane;ethyl acetate;5-nitro-1H-indazole;5-nitro-1-(oxan-2-yl)indazole;1-(oxan-2-yl)indazol-5-amine

C36H43Cl2N9O8 — CID 157295501

IUPACdichloromethane;ethyl acetate;5-nitro-1H-indazole;5-nitro-1-(oxan-2-yl)indazole;1-(oxan-2-yl)indazol-5-amine
SMILESCCOC(C)=O.ClCCl.Nc1ccc2c(cnn2C2CCCCO2)c1.O=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C12H13N3O3.C12H15N3O.C7H5N3O2.C4H8O2.CH2Cl2/c16-15(17)10-4-5-11-9(7-10)8-13-14(11)12-3-1-2-6-18-12;13-10-4-5-11-9(7-10)8-14-15(11)12-3-1-2-6-16-12;11-10(12)6-1-2-7-5(3-6)4-8-9-7;1-3-6-4(2)5;2-1-3/h4-5,7-8,12H,1-3,6H2;4-5,7-8,12H,1-3,6,13H2;1-4H,(H,8,9);3H2,1-2H3;1H2
InChIKeyBBHKKFCQVVONLZ-UHFFFAOYSA-N
MW800.70 g/mol
LogP8.42
Rot. Bonds5

About dichloromethane;ethyl acetate;5-nitro-1H-indazole;5-nitro-1-(oxan-2-yl)indazole;1-(oxan-2-yl)indazol-5-amine

dichloromethane;ethyl acetate;5-nitro-1H-indazole;5-nitro-1-(oxan-2-yl)indazole;1-(oxan-2-yl)indazol-5-amine (PubChem CID 157295501) has the molecular formula C36H43Cl2N9O8 and a molecular weight of 800.70 g/mol. Its IUPAC name is dichloromethane;ethyl acetate;5-nitro-1H-indazole;5-nitro-1-(oxan-2-yl)indazole;1-(oxan-2-yl)indazol-5-amine.

Molecular Properties

Compound Namedichloromethane;ethyl acetate;5-nitro-1H-indazole;5-nitro-1-(oxan-2-yl)indazole;1-(oxan-2-yl)indazol-5-amine
PubChem CID157295501
Molecular FormulaC36H43Cl2N9O8
Molecular Weight800.70 g/mol
Exact Mass799.26
IUPAC Namedichloromethane;ethyl acetate;5-nitro-1H-indazole;5-nitro-1-(oxan-2-yl)indazole;1-(oxan-2-yl)indazol-5-amine
SMILESCCOC(C)=O.ClCCl.Nc1ccc2c(cnn2C2CCCCO2)c1.O=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C12H13N3O3.C12H15N3O.C7H5N3O2.C4H8O2.CH2Cl2/c16-15(17)10-4-5-11-9(7-10)8-13-14(11)12-3-1-2-6-18-12;13-10-4-5-11-9(7-10)8-14-15(11)12-3-1-2-6-16-12;11-10(12)6-1-2-7-5(3-6)4-8-9-7;1-3-6-4(2)5;2-1-3/h4-5,7-8,12H,1-3,6H2;4-5,7-8,12H,1-3,6,13H2;1-4H,(H,8,9);3H2,1-2H3;1H2
InChIKeyBBHKKFCQVVONLZ-UHFFFAOYSA-N
XLogP8.42
TPSA221.38 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.70
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole
CID 157070738
3-ethyl-1-(2-methoxyethyl)indazol-5-amine;3-ethyl-1-(2-methoxyethyl)-5-nitroindazole;3-ethyl-5-nitro-2H-indazole
CID 157436347
bis(1-(cyclohexylmethyl)-5-nitroindazole);5-nitro-1H-indazole
CID 158121214
tert-butyl 5-aminoindazole-1-carboxylate;tert-butyl 5-nitroindazole-1-carboxylate;5-nitro-1H-indazole
CID 159567006
1-(2-methoxyethyl)-5-nitro-3-propylindazole;1-(2-methoxyethyl)-3-propylindazol-5-amine;5-nitro-3-propyl-2H-indazole
CID 161304593
sodium;tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate;deuterio(fluoro)methane;hydride;5-nitro-1H-indazole
CID 161649611
4-methyl-5-nitro-1H-indazole;4-methyl-5-nitro-1-(oxan-2-yl)indazole;4-methyl-1-(oxan-2-yl)indazol-5-amine
CID 162180164

Frequently Asked Questions

What is the IUPAC name of dichloromethane;ethyl acetate;5-nitro-1H-indazole;5-nitro-1-(oxan-2-yl)indazole;1-(oxan-2-yl)indazol-5-amine?
The IUPAC name of dichloromethane;ethyl acetate;5-nitro-1H-indazole;5-nitro-1-(oxan-2-yl)indazole;1-(oxan-2-yl)indazol-5-amine (CID 157295501) is dichloromethane;ethyl acetate;5-nitro-1H-indazole;5-nitro-1-(oxan-2-yl)indazole;1-(oxan-2-yl)indazol-5-amine.
What is the SMILES notation for dichloromethane;ethyl acetate;5-nitro-1H-indazole;5-nitro-1-(oxan-2-yl)indazole;1-(oxan-2-yl)indazol-5-amine?
The canonical SMILES for dichloromethane;ethyl acetate;5-nitro-1H-indazole;5-nitro-1-(oxan-2-yl)indazole;1-(oxan-2-yl)indazol-5-amine is CCOC(C)=O.ClCCl.Nc1ccc2c(cnn2C2CCCCO2)c1.O=[N+]([O-])c1ccc2[nH]ncc2c1.O=[N+]([O-])c1ccc2c(cnn2C2CCCCO2)c1.
What is the InChIKey of dichloromethane;ethyl acetate;5-nitro-1H-indazole;5-nitro-1-(oxan-2-yl)indazole;1-(oxan-2-yl)indazol-5-amine?
The InChIKey is BBHKKFCQVVONLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3.C12H15N3O.C7H5N3O2.C4H8O2.CH2Cl2/c16-15(17)10-4-5-11-9(7-10)8-13-14(11)12-3-1-2-6-18-12;13-10-4-5-11-9(7-10)8-14-15(11)12-3-1-2-6-16-12;11-10(12)6-1-2-7-5(3-6)4-8-9-7;1-3-6-4(2)5;2-1-3/h4-5,7-8,12H,1-3,6H2;4-5,7-8,12H,1-3,6,13H2;1-4H,(H,8,9);3H2,1-2H3;1H2.
What are the key properties of dichloromethane;ethyl acetate;5-nitro-1H-indazole;5-nitro-1-(oxan-2-yl)indazole;1-(oxan-2-yl)indazol-5-amine?
dichloromethane;ethyl acetate;5-nitro-1H-indazole;5-nitro-1-(oxan-2-yl)indazole;1-(oxan-2-yl)indazol-5-amine has a molecular weight of 800.70 g/mol, XLogP of 8.42, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;ethyl acetate;5-nitro-1H-indazole;5-nitro-1-(oxan-2-yl)indazole;1-(oxan-2-yl)indazol-5-amine is sourced from PubChem (CID 157295501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).