4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid

C10H7FN2O3 — CID 168520110

IUPAC4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid
SMILESN#CCC(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C10H7FN2O3/c11-7-5-6(10(15)16)1-2-8(7)13-9(14)3-4-12/h1-2,5H,3H2,(H,13,14)(H,15,16)
InChIKeySXWCECWARPTHKF-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.38
Rot. Bonds3

About 4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid

4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid (PubChem CID 168520110) has the molecular formula C10H7FN2O3 and a molecular weight of 222.17 g/mol. Its IUPAC name is 4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid
PubChem CID168520110
Molecular FormulaC10H7FN2O3
Molecular Weight222.17 g/mol
Exact Mass222.04
IUPAC Name4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid
SMILESN#CCC(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C10H7FN2O3/c11-7-5-6(10(15)16)1-2-8(7)13-9(14)3-4-12/h1-2,5H,3H2,(H,13,14)(H,15,16)
InChIKeySXWCECWARPTHKF-UHFFFAOYSA-N
XLogP1.38
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(ethylamino)acetyl]amino]-3-fluorobenzoic acid
CID 63187790
prop-2-enyl 4-[(2-cyanoacetyl)amino]-3-fluorobenzoate
CID 168521522
3-fluoro-4-[(2-phenylacetyl)amino]benzoic acid
CID 63190262
3-fluoro-4-(3-methylsulfanylpropanoylamino)benzoic acid
CID 63190269
4-[[2-(4-bromophenyl)acetyl]amino]-3-fluorobenzoic acid
CID 63189951
N-(5-chloro-2-fluorophenyl)-2-cyanoacetamide
CID 43438521
3-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid
CID 63188229
4-[(2-cyclobutylacetyl)amino]-3-fluorobenzoic acid
CID 103871804
2-cyano-N-(2,3-dichloro-4-fluorophenyl)acetamide
CID 168520371
4-[(2-cyanoacetyl)amino]benzoic acid
CID 857628
4-[[2-(cyclopentylamino)acetyl]amino]-3-fluorobenzoic acid
CID 63187706
2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 693146

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid (CID 168520110) is 4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid is N#CCC(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid?
The InChIKey is SXWCECWARPTHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O3/c11-7-5-6(10(15)16)1-2-8(7)13-9(14)3-4-12/h1-2,5H,3H2,(H,13,14)(H,15,16).
What are the key properties of 4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid?
4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid has a molecular weight of 222.17 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 168520110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).