2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid

C12H11ClN2O2 — CID 79265430

IUPAC2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid
SMILESC=CCN(CC(=O)O)c1cccc(Cl)c1C#N
InChIInChI=1S/C12H11ClN2O2/c1-2-6-15(8-12(16)17)11-5-3-4-10(13)9(11)7-14/h2-5H,1,6,8H2,(H,16,17)
InChIKeyJEBKAIHJEPMICU-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.29
Rot. Bonds5

About 2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid

2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid (PubChem CID 79265430) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid
PubChem CID79265430
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid
SMILESC=CCN(CC(=O)O)c1cccc(Cl)c1C#N
InChIInChI=1S/C12H11ClN2O2/c1-2-6-15(8-12(16)17)11-5-3-4-10(13)9(11)7-14/h2-5H,1,6,8H2,(H,16,17)
InChIKeyJEBKAIHJEPMICU-UHFFFAOYSA-N
XLogP2.29
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-tetrahydro-1H-pyrrol-1-ylbenzonitrile
CID 2804367
[(3-Chloro-2-methyl-phenyl)-methanesulfonyl-amino]-acetic acid
CID 846773
2-Chloro-6-morpholin-4-ylbenzonitrile
CID 2804371
[(3-Chloro-4-cyanophenyl)carbamoyl]formic acid
CID 43444982
(3-Chloro(formyl)-2-methylanilino)acetic acid
CID 24212703
2-[(4-Chloro-2-cyanophenyl)(methyl)amino]acetic acid
CID 62493969
2-[4-(3-Chloro-2-methylphenyl)-2,3-dioxo-1,2,3,4-tetrahydropyrazin-1-yl]acetonitrile
CID 7286813
(2S)-3-(4-chloro-2-cyano-N-methylanilino)-2-methylpropanoic acid
CID 94455204
1,1-Dimethylethyl N-(3-chloro-4-cyanophenyl)-N-(2,2,2-trifluoroethyl)alaninate
CID 11152689
N-(3-chloro-4-cyanophenyl)-N-(2,2,2-trifluoroethyl)glycine
CID 11300833
1,1-Dimethylethyl N-(3-chloro-4-cyanophenyl)-N-(2,2,2-trifluoroethyl)glycinate
CID 11337014
N-(3-chloro-4-cyanophenyl)-N-(2,2,2-trifluoroethyl)alanine
CID 11426757

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid?
The IUPAC name of 2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid (CID 79265430) is 2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid.
What is the SMILES notation for 2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid?
The canonical SMILES for 2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid is C=CCN(CC(=O)O)c1cccc(Cl)c1C#N.
What is the InChIKey of 2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid?
The InChIKey is JEBKAIHJEPMICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-2-6-15(8-12(16)17)11-5-3-4-10(13)9(11)7-14/h2-5H,1,6,8H2,(H,16,17).
What are the key properties of 2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid?
2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid has a molecular weight of 250.69 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-cyano-N-prop-2-enylanilino)acetic acid is sourced from PubChem (CID 79265430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).