3,4-diacetamidobenzoic acid

C11H12N2O4 — CID 2735923

IUPAC3,4-diacetamidobenzoic acid
SMILESCC(=O)Nc1ccc(C(=O)O)cc1NC(C)=O
InChIInChI=1S/C11H12N2O4/c1-6(14)12-9-4-3-8(11(16)17)5-10(9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17)
InChIKeyGHTLCMPYQOFKCS-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.30
Rot. Bonds3

About 3,4-diacetamidobenzoic acid

3,4-diacetamidobenzoic acid (PubChem CID 2735923) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3,4-diacetamidobenzoic acid.

Molecular Properties

Compound Name3,4-diacetamidobenzoic acid
PubChem CID2735923
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name3,4-diacetamidobenzoic acid
SMILESCC(=O)Nc1ccc(C(=O)O)cc1NC(C)=O
InChIInChI=1S/C11H12N2O4/c1-6(14)12-9-4-3-8(11(16)17)5-10(9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17)
InChIKeyGHTLCMPYQOFKCS-UHFFFAOYSA-N
XLogP1.30
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-diacetamidobenzoate
CID 6922666
3-acetamido-4-(hydroxymethyl)benzoic acid
CID 167726938
3,4-bis[(4-methylbenzoyl)amino]benzoic acid
CID 1296278
4-acetamido-3-(aminomethyl)benzoic acid
CID 19359198
3-acetamido-4-fluorosulfonylbenzoic acid
CID 167739166
4-acetamido-3-cyclopropylbenzoic acid
CID 167726350
3,4-bis(3-methylbutanoylamino)benzoic acid
CID 5099816
3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid
CID 23451570
3-[(4-acetamido-3-chlorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 25047152
3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid
CID 57478924
3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 35209489
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122

Frequently Asked Questions

What is the IUPAC name of 3,4-diacetamidobenzoic acid?
The IUPAC name of 3,4-diacetamidobenzoic acid (CID 2735923) is 3,4-diacetamidobenzoic acid.
What is the SMILES notation for 3,4-diacetamidobenzoic acid?
The canonical SMILES for 3,4-diacetamidobenzoic acid is CC(=O)Nc1ccc(C(=O)O)cc1NC(C)=O.
What is the InChIKey of 3,4-diacetamidobenzoic acid?
The InChIKey is GHTLCMPYQOFKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-6(14)12-9-4-3-8(11(16)17)5-10(9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17).
What are the key properties of 3,4-diacetamidobenzoic acid?
3,4-diacetamidobenzoic acid has a molecular weight of 236.23 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diacetamidobenzoic acid is sourced from PubChem (CID 2735923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).