2-[2-(3-chloro-2-oxopropyl)-4-cyanophenyl]-2-hydroxyacetic acid

C12H10ClNO4 — CID 134656543

IUPAC2-[2-(3-chloro-2-oxopropyl)-4-cyanophenyl]-2-hydroxyacetic acid
SMILESN#Cc1ccc(C(O)C(=O)O)c(CC(=O)CCl)c1
InChIInChI=1S/C12H10ClNO4/c13-5-9(15)4-8-3-7(6-14)1-2-10(8)11(16)12(17)18/h1-3,11,16H,4-5H2,(H,17,18)
InChIKeyRRNSDRVILZOFBF-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.03
Rot. Bonds5

About 2-[2-(3-chloro-2-oxopropyl)-4-cyanophenyl]-2-hydroxyacetic acid

2-[2-(3-chloro-2-oxopropyl)-4-cyanophenyl]-2-hydroxyacetic acid (PubChem CID 134656543) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is 2-[2-(3-chloro-2-oxopropyl)-4-cyanophenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-chloro-2-oxopropyl)-4-cyanophenyl]-2-hydroxyacetic acid
PubChem CID134656543
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Name2-[2-(3-chloro-2-oxopropyl)-4-cyanophenyl]-2-hydroxyacetic acid
SMILESN#Cc1ccc(C(O)C(=O)O)c(CC(=O)CCl)c1
InChIInChI=1S/C12H10ClNO4/c13-5-9(15)4-8-3-7(6-14)1-2-10(8)11(16)12(17)18/h1-3,11,16H,4-5H2,(H,17,18)
InChIKeyRRNSDRVILZOFBF-UHFFFAOYSA-N
XLogP1.03
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118828004
2-[2-(3-chloro-2-oxopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134656721
4-amino-3-(3-chloro-2-oxopropyl)benzonitrile
CID 131010229
2-[3-(3-chloro-2-oxopropyl)-5-cyanophenyl]-2-hydroxyacetic acid
CID 134656617
2-[5-chloro-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656021
2-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]-2-hydroxyacetic acid
CID 134657771
2-[3-(3-chloro-2-oxopropyl)-2-methylphenyl]-2-hydroxyacetic acid
CID 134657772
2-[2-(3-chloro-2-oxopropyl)-5-methoxyphenyl]-2-hydroxyacetic acid
CID 134657665
2-[2-bromo-5-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656178
2-[4-(3-chloro-2-oxopropyl)-3-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118812674
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603
2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid
CID 135741205

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-2-oxopropyl)-4-cyanophenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-chloro-2-oxopropyl)-4-cyanophenyl]-2-hydroxyacetic acid (CID 134656543) is 2-[2-(3-chloro-2-oxopropyl)-4-cyanophenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-chloro-2-oxopropyl)-4-cyanophenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-chloro-2-oxopropyl)-4-cyanophenyl]-2-hydroxyacetic acid is N#Cc1ccc(C(O)C(=O)O)c(CC(=O)CCl)c1.
What is the InChIKey of 2-[2-(3-chloro-2-oxopropyl)-4-cyanophenyl]-2-hydroxyacetic acid?
The InChIKey is RRNSDRVILZOFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4/c13-5-9(15)4-8-3-7(6-14)1-2-10(8)11(16)12(17)18/h1-3,11,16H,4-5H2,(H,17,18).
What are the key properties of 2-[2-(3-chloro-2-oxopropyl)-4-cyanophenyl]-2-hydroxyacetic acid?
2-[2-(3-chloro-2-oxopropyl)-4-cyanophenyl]-2-hydroxyacetic acid has a molecular weight of 267.67 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-2-oxopropyl)-4-cyanophenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).