2-(3-chloro-4-cyano-N-cyclopropylanilino)acetic acid

C12H11ClN2O2 — CID 62945659

IUPAC2-(3-chloro-4-cyano-N-cyclopropylanilino)acetic acid
SMILESN#Cc1ccc(N(CC(=O)O)C2CC2)cc1Cl
InChIInChI=1S/C12H11ClN2O2/c13-11-5-10(2-1-8(11)6-14)15(7-12(16)17)9-3-4-9/h1-2,5,9H,3-4,7H2,(H,16,17)
InChIKeyFIDAFAHGNIUXKB-UHFFFAOYSA-N
MW250.68 g/mol
LogP2.27
Rot. Bonds4

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

2-(3-chloro-4-cyano-N-cyclopropylanilino)acetic acid (PubChem CID 62945659) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.68 g/mol. Its IUPAC name is 2-(3-chloro-4-cyano-N-cyclopropylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-cyano-N-cyclopropylanilino)acetic acid
PubChem CID62945659
Molecular FormulaC12H11ClN2O2
Molecular Weight250.68 g/mol
Exact Mass250.05
IUPAC Name2-(3-chloro-4-cyano-N-cyclopropylanilino)acetic acid
SMILESN#Cc1ccc(N(CC(=O)O)C2CC2)cc1Cl
InChIInChI=1S/C12H11ClN2O2/c13-11-5-10(2-1-8(11)6-14)15(7-12(16)17)9-3-4-9/h1-2,5,9H,3-4,7H2,(H,16,17)
InChIKeyFIDAFAHGNIUXKB-UHFFFAOYSA-N
XLogP2.27
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyano-N-cyclopropylanilino)acetic acid?
The IUPAC name of 2-(3-chloro-4-cyano-N-cyclopropylanilino)acetic acid (CID 62945659) is 2-(3-chloro-4-cyano-N-cyclopropylanilino)acetic acid.
What is the SMILES notation for 2-(3-chloro-4-cyano-N-cyclopropylanilino)acetic acid?
The canonical SMILES for 2-(3-chloro-4-cyano-N-cyclopropylanilino)acetic acid is N#Cc1ccc(N(CC(=O)O)C2CC2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-cyano-N-cyclopropylanilino)acetic acid?
The InChIKey is FIDAFAHGNIUXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c13-11-5-10(2-1-8(11)6-14)15(7-12(16)17)9-3-4-9/h1-2,5,9H,3-4,7H2,(H,16,17).
What are the key properties of 2-(3-chloro-4-cyano-N-cyclopropylanilino)acetic acid?
2-(3-chloro-4-cyano-N-cyclopropylanilino)acetic acid has a molecular weight of 250.68 g/mol, XLogP of 2.27, 4 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-cyclopropylanilino)acetic acid is sourced from PubChem (CID 62945659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).