2-[(2-cyanoacetyl)amino]-6-fluoro-3-methylbenzoic acid

C11H9FN2O3 — CID 168522491

IUPAC2-[(2-cyanoacetyl)amino]-6-fluoro-3-methylbenzoic acid
SMILESCc1ccc(F)c(C(=O)O)c1NC(=O)CC#N
InChIInChI=1S/C11H9FN2O3/c1-6-2-3-7(12)9(11(16)17)10(6)14-8(15)4-5-13/h2-3H,4H2,1H3,(H,14,15)(H,16,17)
InChIKeyPVNQUPCCTZPRDZ-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.68
Rot. Bonds3

About 2-[(2-cyanoacetyl)amino]-6-fluoro-3-methylbenzoic acid

2-[(2-cyanoacetyl)amino]-6-fluoro-3-methylbenzoic acid (PubChem CID 168522491) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is 2-[(2-cyanoacetyl)amino]-6-fluoro-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(2-cyanoacetyl)amino]-6-fluoro-3-methylbenzoic acid
PubChem CID168522491
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Name2-[(2-cyanoacetyl)amino]-6-fluoro-3-methylbenzoic acid
SMILESCc1ccc(F)c(C(=O)O)c1NC(=O)CC#N
InChIInChI=1S/C11H9FN2O3/c1-6-2-3-7(12)9(11(16)17)10(6)14-8(15)4-5-13/h2-3H,4H2,1H3,(H,14,15)(H,16,17)
InChIKeyPVNQUPCCTZPRDZ-UHFFFAOYSA-N
XLogP1.68
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-N-(2,6-difluoro-4-methylphenyl)acetamide
CID 168521532
N-(3-chloro-2,6-dimethylphenyl)-2-cyanoacetamide
CID 82677698
2-cyano-N-(3-fluoro-4-methylphenyl)acetamide
CID 24693898
2-cyano-N-(2,6-difluorophenyl)acetamide
CID 13174846
2-cyano-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 3634082
2-cyano-N-(2,3,4-trimethylphenyl)acetamide
CID 115172937
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619
N-(2-bromo-4-fluoro-3-methylphenyl)-2-cyanoacetamide
CID 168522520
2-cyano-N-(3,4-dimethylphenyl)acetamide
CID 2345033
4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid
CID 168520110
N-(5-chloro-2-fluorophenyl)-2-cyanoacetamide
CID 43438521
methyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate
CID 83294015

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanoacetyl)amino]-6-fluoro-3-methylbenzoic acid?
The IUPAC name of 2-[(2-cyanoacetyl)amino]-6-fluoro-3-methylbenzoic acid (CID 168522491) is 2-[(2-cyanoacetyl)amino]-6-fluoro-3-methylbenzoic acid.
What is the SMILES notation for 2-[(2-cyanoacetyl)amino]-6-fluoro-3-methylbenzoic acid?
The canonical SMILES for 2-[(2-cyanoacetyl)amino]-6-fluoro-3-methylbenzoic acid is Cc1ccc(F)c(C(=O)O)c1NC(=O)CC#N.
What is the InChIKey of 2-[(2-cyanoacetyl)amino]-6-fluoro-3-methylbenzoic acid?
The InChIKey is PVNQUPCCTZPRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3/c1-6-2-3-7(12)9(11(16)17)10(6)14-8(15)4-5-13/h2-3H,4H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(2-cyanoacetyl)amino]-6-fluoro-3-methylbenzoic acid?
2-[(2-cyanoacetyl)amino]-6-fluoro-3-methylbenzoic acid has a molecular weight of 236.20 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanoacetyl)amino]-6-fluoro-3-methylbenzoic acid is sourced from PubChem (CID 168522491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).