2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid

C13H12ClNO4 — CID 170837514

IUPAC2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Cl)c1ccc(CC#N)cc1C(O)C(=O)O
InChIInChI=1S/C13H12ClNO4/c1-7(16)11(14)9-3-2-8(4-5-15)6-10(9)12(17)13(18)19/h2-3,6,11-12,17H,4H2,1H3,(H,18,19)
InChIKeyPVNCPYOOUQAFEN-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.74
Rot. Bonds5

About 2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid

2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid (PubChem CID 170837514) has the molecular formula C13H12ClNO4 and a molecular weight of 281.70 g/mol. Its IUPAC name is 2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid
PubChem CID170837514
Molecular FormulaC13H12ClNO4
Molecular Weight281.70 g/mol
Exact Mass281.05
IUPAC Name2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Cl)c1ccc(CC#N)cc1C(O)C(=O)O
InChIInChI=1S/C13H12ClNO4/c1-7(16)11(14)9-3-2-8(4-5-15)6-10(9)12(17)13(18)19/h2-3,6,11-12,17H,4H2,1H3,(H,18,19)
InChIKeyPVNCPYOOUQAFEN-UHFFFAOYSA-N
XLogP1.74
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.74
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-[5-chloro-2-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656015
2-[2-(1-chloro-2-oxopropyl)-5-formylphenyl]-2-hydroxyacetic acid
CID 134657203
2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656245
2-[2-(1-chloro-2-oxopropyl)-4-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657321
2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170837544
2-[5-(1-chloro-2-oxopropyl)-2-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134656720
2-[3-(1-chloro-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 135740852
2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile
CID 170837661
2-[4-(1-chloro-2-oxopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657586
2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656929
2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656269
2-[4-(cyanomethyl)phenyl]propanoic acid
CID 66893390

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid (CID 170837514) is 2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid is CC(=O)C(Cl)c1ccc(CC#N)cc1C(O)C(=O)O.
What is the InChIKey of 2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is PVNCPYOOUQAFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-7(16)11(14)9-3-2-8(4-5-15)6-10(9)12(17)13(18)19/h2-3,6,11-12,17H,4H2,1H3,(H,18,19).
What are the key properties of 2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid?
2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 281.70 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 170837514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).