CID 166085292

C9H10BClO2 — CID 166085292

IUPAC—
SMILESCC.[B]c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C7H4BClO2.C2H6/c8-4-1-2-5(7(10)11)6(9)3-4;1-2/h1-3H,(H,10,11);1-2H3
InChIKeyLKLYXUKTAICOHE-UHFFFAOYSA-N
MW196.44 g/mol
LogP1.86
Rot. Bonds1

About CID 166085292

CID 166085292 (PubChem CID 166085292) has the molecular formula C9H10BClO2 and a molecular weight of 196.44 g/mol.

Molecular Properties

Compound NameCID 166085292
PubChem CID166085292
Molecular FormulaC9H10BClO2
Molecular Weight196.44 g/mol
Exact Mass196.05
IUPAC Name—
SMILESCC.[B]c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C7H4BClO2.C2H6/c8-4-1-2-5(7(10)11)6(9)3-4;1-2/h1-3H,(H,10,11);1-2H3
InChIKeyLKLYXUKTAICOHE-UHFFFAOYSA-N
XLogP1.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
CID 19980721
4-[(4-carboxy-3-chlorophenyl)diazenyl]-2-chlorobenzoic acid
CID 21276031
2-chloro-4-(dimethylcarbamoyl)benzoic acid
CID 66878016
CID 87085243
CID 87085243
2-chloro-4-phenylbenzoic acid
CID 21487426
4-amino-2-chlorobenzoic acid;carbamic acid
CID 67980253
2-chloro-4-hydroxysulfanylbenzoic acid
CID 145483656
4-tert-butylsulfanyl-2-chlorobenzoic acid
CID 62944763
2-chloro-4-(diethylamino)benzoic acid
CID 62945761
2,4-dichloro-5-methylbenzoic acid;ethane
CID 145266813
2-chloro-4-fluorobenzoic acid;2-chloro-5-fluorobenzoic acid
CID 159908135
2-chloro-4-tributylstannylbenzoic acid
CID 177426097

Frequently Asked Questions

What is the IUPAC name of CID 166085292?
The IUPAC name of CID 166085292 (CID 166085292) is not available.
What is the SMILES notation for CID 166085292?
The canonical SMILES for CID 166085292 is CC.[B]c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of CID 166085292?
The InChIKey is LKLYXUKTAICOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BClO2.C2H6/c8-4-1-2-5(7(10)11)6(9)3-4;1-2/h1-3H,(H,10,11);1-2H3.
What are the key properties of CID 166085292?
CID 166085292 has a molecular weight of 196.44 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166085292 is sourced from PubChem (CID 166085292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).