3,4-diacetamidobenzoate

C11H11N2O4- — CID 6922666

IUPAC3,4-diacetamidobenzoate
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)/p-1
InChIKeyGHTLCMPYQOFKCS-UHFFFAOYSA-M
MW235.22 g/mol
LogP-0.03
Rot. Bonds3

About 3,4-diacetamidobenzoate

3,4-diacetamidobenzoate (PubChem CID 6922666) has the molecular formula C11H11N2O4- and a molecular weight of 235.22 g/mol. Its IUPAC name is 3,4-diacetamidobenzoate.

Molecular Properties

Compound Name3,4-diacetamidobenzoate
PubChem CID6922666
Molecular FormulaC11H11N2O4-
Molecular Weight235.22 g/mol
Exact Mass235.07
IUPAC Name3,4-diacetamidobenzoate
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)/p-1
InChIKeyGHTLCMPYQOFKCS-UHFFFAOYSA-M
XLogP-0.03
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetamido-3-chlorobenzoate
CID 6920708
3,4-bis(2-methylpropanoylamino)benzoate
CID 6949578
3,4-diacetamidobenzoic acid
CID 2735923
3,4-bis(3-carboxylatopropanoylamino)benzoate
CID 2200367
3,4-bis(3-cyclohexylpropanoylamino)benzoate
CID 7309256
3-acetamido-5-chloro-4-methylbenzoate
CID 7601901
3,4-bis(3-phenylpropanoylamino)benzoate
CID 6980736
3,4-bis[(2-phenoxyacetyl)amino]benzoate
CID 3511141
4-methyl-3-(propanoylamino)benzoate
CID 4745923
3-[[3-[(5-carboxylato-2-methylphenyl)carbamoyl]benzoyl]amino]-4-methylbenzoate
CID 6982314
2-acetamido-5-methoxybenzoate
CID 6928297
N-[2-bromo-4-(2-bromoacetyl)phenyl]acetamide
CID 14617327

Frequently Asked Questions

What is the IUPAC name of 3,4-diacetamidobenzoate?
The IUPAC name of 3,4-diacetamidobenzoate (CID 6922666) is 3,4-diacetamidobenzoate.
What is the SMILES notation for 3,4-diacetamidobenzoate?
The canonical SMILES for 3,4-diacetamidobenzoate is CC(=O)Nc1ccc(C(=O)[O-])cc1NC(C)=O.
What is the InChIKey of 3,4-diacetamidobenzoate?
The InChIKey is GHTLCMPYQOFKCS-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3,4-diacetamidobenzoate?
3,4-diacetamidobenzoate has a molecular weight of 235.22 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diacetamidobenzoate is sourced from PubChem (CID 6922666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).