2-chloro-2-(4-cyanophenyl)acetic acid

C9H6ClNO2 — CID 89396840

IUPAC2-chloro-2-(4-cyanophenyl)acetic acid
SMILESN#Cc1ccc(C(Cl)C(=O)O)cc1
InChIInChI=1S/C9H6ClNO2/c10-8(9(12)13)7-3-1-6(5-11)2-4-7/h1-4,8H,(H,12,13)
InChIKeyCDNMNMFJKFIWPZ-UHFFFAOYSA-N
MW195.60 g/mol
LogP1.92
Rot. Bonds2

About 2-chloro-2-(4-cyanophenyl)acetic acid

2-chloro-2-(4-cyanophenyl)acetic acid (PubChem CID 89396840) has the molecular formula C9H6ClNO2 and a molecular weight of 195.60 g/mol. Its IUPAC name is 2-chloro-2-(4-cyanophenyl)acetic acid.

Molecular Properties

Compound Name2-chloro-2-(4-cyanophenyl)acetic acid
PubChem CID89396840
Molecular FormulaC9H6ClNO2
Molecular Weight195.60 g/mol
Exact Mass195.01
IUPAC Name2-chloro-2-(4-cyanophenyl)acetic acid
SMILESN#Cc1ccc(C(Cl)C(=O)O)cc1
InChIInChI=1S/C9H6ClNO2/c10-8(9(12)13)7-3-1-6(5-11)2-4-7/h1-4,8H,(H,12,13)
InChIKeyCDNMNMFJKFIWPZ-UHFFFAOYSA-N
XLogP1.92
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.60
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
(2S)-3-amino-2-(4-cyanophenyl)propanoic acid
CID 57364978
[(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid
CID 90310855
4-[chloro(nitroso)methyl]benzonitrile
CID 90812948
3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141009
2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid
CID 175737295
2,3-bis(4-cyanobenzoyl)butanedioic acid
CID 101374827
bis(benzonitrile);2,3-dihydroxybutanedioic acid
CID 174576912
4-[(R)-chloro(isocyanato)methyl]benzonitrile
CID 124674662

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(4-cyanophenyl)acetic acid?
The IUPAC name of 2-chloro-2-(4-cyanophenyl)acetic acid (CID 89396840) is 2-chloro-2-(4-cyanophenyl)acetic acid.
What is the SMILES notation for 2-chloro-2-(4-cyanophenyl)acetic acid?
The canonical SMILES for 2-chloro-2-(4-cyanophenyl)acetic acid is N#Cc1ccc(C(Cl)C(=O)O)cc1.
What is the InChIKey of 2-chloro-2-(4-cyanophenyl)acetic acid?
The InChIKey is CDNMNMFJKFIWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2/c10-8(9(12)13)7-3-1-6(5-11)2-4-7/h1-4,8H,(H,12,13).
What are the key properties of 2-chloro-2-(4-cyanophenyl)acetic acid?
2-chloro-2-(4-cyanophenyl)acetic acid has a molecular weight of 195.60 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(4-cyanophenyl)acetic acid is sourced from PubChem (CID 89396840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).