2-chloro-1H-1,2-benzazaborinine

C8H7BClN — CID 59583108

IUPAC2-chloro-1H-1,2-benzazaborinine
SMILESClB1C=Cc2ccccc2N1
InChIInChI=1S/C8H7BClN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6,11H
InChIKeyOXABPHKDQGRFTG-UHFFFAOYSA-N
MW163.42 g/mol
LogP2.39
Rot. Bonds

About 2-chloro-1H-1,2-benzazaborinine

2-chloro-1H-1,2-benzazaborinine (PubChem CID 59583108) has the molecular formula C8H7BClN and a molecular weight of 163.42 g/mol. Its IUPAC name is 2-chloro-1H-1,2-benzazaborinine.

Molecular Properties

Compound Name2-chloro-1H-1,2-benzazaborinine
PubChem CID59583108
Molecular FormulaC8H7BClN
Molecular Weight163.42 g/mol
Exact Mass163.04
IUPAC Name2-chloro-1H-1,2-benzazaborinine
SMILESClB1C=Cc2ccccc2N1
InChIInChI=1S/C8H7BClN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6,11H
InChIKeyOXABPHKDQGRFTG-UHFFFAOYSA-N
XLogP2.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1H-1,2-benzazaborinine?
The IUPAC name of 2-chloro-1H-1,2-benzazaborinine (CID 59583108) is 2-chloro-1H-1,2-benzazaborinine.
What is the SMILES notation for 2-chloro-1H-1,2-benzazaborinine?
The canonical SMILES for 2-chloro-1H-1,2-benzazaborinine is ClB1C=Cc2ccccc2N1.
What is the InChIKey of 2-chloro-1H-1,2-benzazaborinine?
The InChIKey is OXABPHKDQGRFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BClN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6,11H.
What are the key properties of 2-chloro-1H-1,2-benzazaborinine?
2-chloro-1H-1,2-benzazaborinine has a molecular weight of 163.42 g/mol, XLogP of 2.39, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1H-1,2-benzazaborinine is sourced from PubChem (CID 59583108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).