4,5-diacetamido-2-methylbenzene-1,3-dicarboxylic acid

C13H14N2O6 — CID 150581493

IUPAC4,5-diacetamido-2-methylbenzene-1,3-dicarboxylic acid
SMILESCC(=O)Nc1cc(C(=O)O)c(C)c(C(=O)O)c1NC(C)=O
InChIInChI=1S/C13H14N2O6/c1-5-8(12(18)19)4-9(14-6(2)16)11(15-7(3)17)10(5)13(20)21/h4H,1-3H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)
InChIKeyINXQCIMHDGGDLS-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.31
Rot. Bonds4

About 4,5-diacetamido-2-methylbenzene-1,3-dicarboxylic acid

4,5-diacetamido-2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 150581493) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 4,5-diacetamido-2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,5-diacetamido-2-methylbenzene-1,3-dicarboxylic acid
PubChem CID150581493
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name4,5-diacetamido-2-methylbenzene-1,3-dicarboxylic acid
SMILESCC(=O)Nc1cc(C(=O)O)c(C)c(C(=O)O)c1NC(C)=O
InChIInChI=1S/C13H14N2O6/c1-5-8(12(18)19)4-9(14-6(2)16)11(15-7(3)17)10(5)13(20)21/h4H,1-3H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)
InChIKeyINXQCIMHDGGDLS-UHFFFAOYSA-N
XLogP1.31
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-ethoxyacetyl)amino]-2,4-dimethylbenzene-1,3-dicarboxylic acid
CID 22301249
2,4,6-triacetamidobenzoic acid
CID 155677349
5-hydroxy-2,4-dimethylbenzene-1,3-dicarboxylic acid
CID 19963527
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
2-acetamido-4-hydroxybenzoic acid
CID 18452830
3-acetamido-2,4,6-triiodo-5-methylbenzoic acid
CID 20572487
3,5-diacetamido-2,4-diiodo-6-methylbenzoic acid
CID 138481833
N-(2,3,4,5-tetramethylphenyl)acetamide
CID 54490294
2-acetamido-4,5-dihydroxybenzoic acid
CID 19386799
2-acetamido-6-methylbenzoic acid
CID 2801400
5-bromo-4-(difluoromethyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 152632983
CID 170843062
CID 170843062

Frequently Asked Questions

What is the IUPAC name of 4,5-diacetamido-2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4,5-diacetamido-2-methylbenzene-1,3-dicarboxylic acid (CID 150581493) is 4,5-diacetamido-2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,5-diacetamido-2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4,5-diacetamido-2-methylbenzene-1,3-dicarboxylic acid is CC(=O)Nc1cc(C(=O)O)c(C)c(C(=O)O)c1NC(C)=O.
What is the InChIKey of 4,5-diacetamido-2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is INXQCIMHDGGDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-5-8(12(18)19)4-9(14-6(2)16)11(15-7(3)17)10(5)13(20)21/h4H,1-3H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21).
What are the key properties of 4,5-diacetamido-2-methylbenzene-1,3-dicarboxylic acid?
4,5-diacetamido-2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 294.26 g/mol, XLogP of 1.31, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diacetamido-2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 150581493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).