1-bromo-2-chloroethane;2-(2-chloroethyl)indazole-3-carboxylic acid

C12H13BrCl2N2O2 — CID 158737341

IUPAC1-bromo-2-chloroethane;2-(2-chloroethyl)indazole-3-carboxylic acid
SMILESClCCBr.O=C(O)c1c2ccccc2nn1CCCl
InChIInChI=1S/C10H9ClN2O2.C2H4BrCl/c11-5-6-13-9(10(14)15)7-3-1-2-4-8(7)12-13;3-1-2-4/h1-4H,5-6H2,(H,14,15);1-2H2
InChIKeyILVPGSHDLSZYJA-UHFFFAOYSA-N
MW368.06 g/mol
LogP3.59
Rot. Bonds4

About 1-bromo-2-chloroethane;2-(2-chloroethyl)indazole-3-carboxylic acid

1-bromo-2-chloroethane;2-(2-chloroethyl)indazole-3-carboxylic acid (PubChem CID 158737341) has the molecular formula C12H13BrCl2N2O2 and a molecular weight of 368.06 g/mol. Its IUPAC name is 1-bromo-2-chloroethane;2-(2-chloroethyl)indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-bromo-2-chloroethane;2-(2-chloroethyl)indazole-3-carboxylic acid
PubChem CID158737341
Molecular FormulaC12H13BrCl2N2O2
Molecular Weight368.06 g/mol
Exact Mass365.95
IUPAC Name1-bromo-2-chloroethane;2-(2-chloroethyl)indazole-3-carboxylic acid
SMILESClCCBr.O=C(O)c1c2ccccc2nn1CCCl
InChIInChI=1S/C10H9ClN2O2.C2H4BrCl/c11-5-6-13-9(10(14)15)7-3-1-2-4-8(7)12-13;3-1-2-4/h1-4H,5-6H2,(H,14,15);1-2H2
InChIKeyILVPGSHDLSZYJA-UHFFFAOYSA-N
XLogP3.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.06
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloroethane;2-(2-chloroethyl)indazole-3-carboxylic acid?
The IUPAC name of 1-bromo-2-chloroethane;2-(2-chloroethyl)indazole-3-carboxylic acid (CID 158737341) is 1-bromo-2-chloroethane;2-(2-chloroethyl)indazole-3-carboxylic acid.
What is the SMILES notation for 1-bromo-2-chloroethane;2-(2-chloroethyl)indazole-3-carboxylic acid?
The canonical SMILES for 1-bromo-2-chloroethane;2-(2-chloroethyl)indazole-3-carboxylic acid is ClCCBr.O=C(O)c1c2ccccc2nn1CCCl.
What is the InChIKey of 1-bromo-2-chloroethane;2-(2-chloroethyl)indazole-3-carboxylic acid?
The InChIKey is ILVPGSHDLSZYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2.C2H4BrCl/c11-5-6-13-9(10(14)15)7-3-1-2-4-8(7)12-13;3-1-2-4/h1-4H,5-6H2,(H,14,15);1-2H2.
What are the key properties of 1-bromo-2-chloroethane;2-(2-chloroethyl)indazole-3-carboxylic acid?
1-bromo-2-chloroethane;2-(2-chloroethyl)indazole-3-carboxylic acid has a molecular weight of 368.06 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloroethane;2-(2-chloroethyl)indazole-3-carboxylic acid is sourced from PubChem (CID 158737341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).