2-(3-chloro-4-cyano-N-prop-2-enylanilino)acetic acid

C12H11ClN2O2 — CID 79263128

IUPAC2-(3-chloro-4-cyano-N-prop-2-enylanilino)acetic acid
SMILESC=CCN(CC(=O)O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H11ClN2O2/c1-2-5-15(8-12(16)17)10-4-3-9(7-14)11(13)6-10/h2-4,6H,1,5,8H2,(H,16,17)
InChIKeyCJDMTTKZGJISQU-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.29
Rot. Bonds5

About 2-(3-chloro-4-cyano-N-prop-2-enylanilino)acetic acid

2-(3-chloro-4-cyano-N-prop-2-enylanilino)acetic acid (PubChem CID 79263128) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 2-(3-chloro-4-cyano-N-prop-2-enylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-cyano-N-prop-2-enylanilino)acetic acid
PubChem CID79263128
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name2-(3-chloro-4-cyano-N-prop-2-enylanilino)acetic acid
SMILESC=CCN(CC(=O)O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H11ClN2O2/c1-2-5-15(8-12(16)17)10-4-3-9(7-14)11(13)6-10/h2-4,6H,1,5,8H2,(H,16,17)
InChIKeyCJDMTTKZGJISQU-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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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyano-N-prop-2-enylanilino)acetic acid?
The IUPAC name of 2-(3-chloro-4-cyano-N-prop-2-enylanilino)acetic acid (CID 79263128) is 2-(3-chloro-4-cyano-N-prop-2-enylanilino)acetic acid.
What is the SMILES notation for 2-(3-chloro-4-cyano-N-prop-2-enylanilino)acetic acid?
The canonical SMILES for 2-(3-chloro-4-cyano-N-prop-2-enylanilino)acetic acid is C=CCN(CC(=O)O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-cyano-N-prop-2-enylanilino)acetic acid?
The InChIKey is CJDMTTKZGJISQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-2-5-15(8-12(16)17)10-4-3-9(7-14)11(13)6-10/h2-4,6H,1,5,8H2,(H,16,17).
What are the key properties of 2-(3-chloro-4-cyano-N-prop-2-enylanilino)acetic acid?
2-(3-chloro-4-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-4-cyano-N-prop-2-enylanilino)acetic acid is sourced from PubChem (CID 79263128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).