2-[N-(carboxymethyl)-5-cyano-4-fluoro-2-methylanilino]acetic acid

C12H11FN2O4 — CID 58135234

IUPAC2-[N-(carboxymethyl)-5-cyano-4-fluoro-2-methylanilino]acetic acid
SMILESCc1cc(F)c(C#N)cc1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H11FN2O4/c1-7-2-9(13)8(4-14)3-10(7)15(5-11(16)17)6-12(18)19/h2-3H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeySWQGJWYXCXDUJI-UHFFFAOYSA-N
MW266.23 g/mol
LogP0.98
Rot. Bonds5

About 2-[N-(carboxymethyl)-5-cyano-4-fluoro-2-methylanilino]acetic acid

2-[N-(carboxymethyl)-5-cyano-4-fluoro-2-methylanilino]acetic acid (PubChem CID 58135234) has the molecular formula C12H11FN2O4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-5-cyano-4-fluoro-2-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-5-cyano-4-fluoro-2-methylanilino]acetic acid
PubChem CID58135234
Molecular FormulaC12H11FN2O4
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Name2-[N-(carboxymethyl)-5-cyano-4-fluoro-2-methylanilino]acetic acid
SMILESCc1cc(F)c(C#N)cc1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H11FN2O4/c1-7-2-9(13)8(4-14)3-10(7)15(5-11(16)17)6-12(18)19/h2-3H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeySWQGJWYXCXDUJI-UHFFFAOYSA-N
XLogP0.98
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[N-(carboxymethyl)-5-cyano-4-fluoro-2-methylanilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-5-cyano-4-fluoro-2-methylanilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-5-cyano-4-fluoro-2-methylanilino]acetic acid (CID 58135234) is 2-[N-(carboxymethyl)-5-cyano-4-fluoro-2-methylanilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-5-cyano-4-fluoro-2-methylanilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-5-cyano-4-fluoro-2-methylanilino]acetic acid is Cc1cc(F)c(C#N)cc1N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[N-(carboxymethyl)-5-cyano-4-fluoro-2-methylanilino]acetic acid?
The InChIKey is SWQGJWYXCXDUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4/c1-7-2-9(13)8(4-14)3-10(7)15(5-11(16)17)6-12(18)19/h2-3H,5-6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[N-(carboxymethyl)-5-cyano-4-fluoro-2-methylanilino]acetic acid?
2-[N-(carboxymethyl)-5-cyano-4-fluoro-2-methylanilino]acetic acid has a molecular weight of 266.23 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-5-cyano-4-fluoro-2-methylanilino]acetic acid is sourced from PubChem (CID 58135234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).