dipotassium;2-bromoethanol;2-bromoethyl 1H-indazole-3-carboxylate;3,4-dihydro-[1,4]oxazino[4,3-b]indazol-1-one;hydride;1H-indazole-3-carboxylic acid;oxido formate;thionyl dichloride

C31H30Br2Cl2K2N6O11S — CID 158154522

IUPACdipotassium;2-bromoethanol;2-bromoethyl 1H-indazole-3-carboxylate;3,4-dihydro-[1,4]oxazino[4,3-b]indazol-1-one;hydride;1H-indazole-3-carboxylic acid;oxido formate;thionyl dichloride
SMILESO=C(O)c1n[nH]c2ccccc12.O=C(OCCBr)c1n[nH]c2ccccc12.O=C1OCCn2nc3ccccc3c21.O=CO[O-].O=S(Cl)Cl.OCCBr.[H-].[K+].[K+]
InChIInChI=1S/C10H9BrN2O2.C10H8N2O2.C8H6N2O2.C2H5BrO.CH2O3.Cl2OS.2K.H/c11-5-6-15-10(14)9-7-3-1-2-4-8(7)12-13-9;13-10-9-7-3-1-2-4-8(7)11-12(9)5-6-14-10;11-8(12)7-5-3-1-2-4-6(5)9-10-7;3-1-2-4;2-1-4-3;1-4(2)3;;;/h1-4H,5-6H2,(H,12,13);1-4H,5-6H2;1-4H,(H,9,10)(H,11,12);4H,1-2H2;1,3H;;;;/q;;;;;;2*+1;-1/p-1
InChIKeyJLPYYWRTTWXKOQ-UHFFFAOYSA-M
MW1003.59 g/mol
LogP-1.45
Rot. Bonds6

About dipotassium;2-bromoethanol;2-bromoethyl 1H-indazole-3-carboxylate;3,4-dihydro-[1,4]oxazino[4,3-b]indazol-1-one;hydride;1H-indazole-3-carboxylic acid;oxido formate;thionyl dichloride

dipotassium;2-bromoethanol;2-bromoethyl 1H-indazole-3-carboxylate;3,4-dihydro-[1,4]oxazino[4,3-b]indazol-1-one;hydride;1H-indazole-3-carboxylic acid;oxido formate;thionyl dichloride (PubChem CID 158154522) has the molecular formula C31H30Br2Cl2K2N6O11S and a molecular weight of 1003.59 g/mol. Its IUPAC name is dipotassium;2-bromoethanol;2-bromoethyl 1H-indazole-3-carboxylate;3,4-dihydro-[1,4]oxazino[4,3-b]indazol-1-one;hydride;1H-indazole-3-carboxylic acid;oxido formate;thionyl dichloride.

Molecular Properties

Compound Namedipotassium;2-bromoethanol;2-bromoethyl 1H-indazole-3-carboxylate;3,4-dihydro-[1,4]oxazino[4,3-b]indazol-1-one;hydride;1H-indazole-3-carboxylic acid;oxido formate;thionyl dichloride
PubChem CID158154522
Molecular FormulaC31H30Br2Cl2K2N6O11S
Molecular Weight1003.59 g/mol
Exact Mass999.87
IUPAC Namedipotassium;2-bromoethanol;2-bromoethyl 1H-indazole-3-carboxylate;3,4-dihydro-[1,4]oxazino[4,3-b]indazol-1-one;hydride;1H-indazole-3-carboxylic acid;oxido formate;thionyl dichloride
SMILESO=C(O)c1n[nH]c2ccccc12.O=C(OCCBr)c1n[nH]c2ccccc12.O=C1OCCn2nc3ccccc3c21.O=CO[O-].O=S(Cl)Cl.OCCBr.[H-].[K+].[K+]
InChIInChI=1S/C10H9BrN2O2.C10H8N2O2.C8H6N2O2.C2H5BrO.CH2O3.Cl2OS.2K.H/c11-5-6-15-10(14)9-7-3-1-2-4-8(7)12-13-9;13-10-9-7-3-1-2-4-8(7)11-12(9)5-6-14-10;11-8(12)7-5-3-1-2-4-6(5)9-10-7;3-1-2-4;2-1-4-3;1-4(2)3;;;/h1-4H,5-6H2,(H,12,13);1-4H,5-6H2;1-4H,(H,9,10)(H,11,12);4H,1-2H2;1,3H;;;;/q;;;;;;2*+1;-1/p-1
InChIKeyJLPYYWRTTWXKOQ-UHFFFAOYSA-M
XLogP-1.45
TPSA251.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.59
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze dipotassium;2-bromoethanol;2-bromoethyl 1H-indazole-3-carboxylate;3,4-dihydro-[1,4]oxazino[4,3-b]indazol-1-one;hydride;1H-indazole-3-carboxylic acid;oxido formate;thionyl dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;2-bromoethanol;2-bromoethyl 1H-indazole-3-carboxylate;3,4-dihydro-[1,4]oxazino[4,3-b]indazol-1-one;hydride;1H-indazole-3-carboxylic acid;oxido formate;thionyl dichloride?
The IUPAC name of dipotassium;2-bromoethanol;2-bromoethyl 1H-indazole-3-carboxylate;3,4-dihydro-[1,4]oxazino[4,3-b]indazol-1-one;hydride;1H-indazole-3-carboxylic acid;oxido formate;thionyl dichloride (CID 158154522) is dipotassium;2-bromoethanol;2-bromoethyl 1H-indazole-3-carboxylate;3,4-dihydro-[1,4]oxazino[4,3-b]indazol-1-one;hydride;1H-indazole-3-carboxylic acid;oxido formate;thionyl dichloride.
What is the SMILES notation for dipotassium;2-bromoethanol;2-bromoethyl 1H-indazole-3-carboxylate;3,4-dihydro-[1,4]oxazino[4,3-b]indazol-1-one;hydride;1H-indazole-3-carboxylic acid;oxido formate;thionyl dichloride?
The canonical SMILES for dipotassium;2-bromoethanol;2-bromoethyl 1H-indazole-3-carboxylate;3,4-dihydro-[1,4]oxazino[4,3-b]indazol-1-one;hydride;1H-indazole-3-carboxylic acid;oxido formate;thionyl dichloride is O=C(O)c1n[nH]c2ccccc12.O=C(OCCBr)c1n[nH]c2ccccc12.O=C1OCCn2nc3ccccc3c21.O=CO[O-].O=S(Cl)Cl.OCCBr.[H-].[K+].[K+].
What is the InChIKey of dipotassium;2-bromoethanol;2-bromoethyl 1H-indazole-3-carboxylate;3,4-dihydro-[1,4]oxazino[4,3-b]indazol-1-one;hydride;1H-indazole-3-carboxylic acid;oxido formate;thionyl dichloride?
The InChIKey is JLPYYWRTTWXKOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9BrN2O2.C10H8N2O2.C8H6N2O2.C2H5BrO.CH2O3.Cl2OS.2K.H/c11-5-6-15-10(14)9-7-3-1-2-4-8(7)12-13-9;13-10-9-7-3-1-2-4-8(7)11-12(9)5-6-14-10;11-8(12)7-5-3-1-2-4-6(5)9-10-7;3-1-2-4;2-1-4-3;1-4(2)3;;;/h1-4H,5-6H2,(H,12,13);1-4H,5-6H2;1-4H,(H,9,10)(H,11,12);4H,1-2H2;1,3H;;;;/q;;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;2-bromoethanol;2-bromoethyl 1H-indazole-3-carboxylate;3,4-dihydro-[1,4]oxazino[4,3-b]indazol-1-one;hydride;1H-indazole-3-carboxylic acid;oxido formate;thionyl dichloride?
dipotassium;2-bromoethanol;2-bromoethyl 1H-indazole-3-carboxylate;3,4-dihydro-[1,4]oxazino[4,3-b]indazol-1-one;hydride;1H-indazole-3-carboxylic acid;oxido formate;thionyl dichloride has a molecular weight of 1003.59 g/mol, XLogP of -1.45, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-bromoethanol;2-bromoethyl 1H-indazole-3-carboxylate;3,4-dihydro-[1,4]oxazino[4,3-b]indazol-1-one;hydride;1H-indazole-3-carboxylic acid;oxido formate;thionyl dichloride is sourced from PubChem (CID 158154522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).