4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid

C12H13NO6 — CID 174441448

IUPAC4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid
SMILESCCOC(=O)Nc1cc(C)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C12H13NO6/c1-3-19-12(18)13-9-4-6(2)7(10(14)15)5-8(9)11(16)17/h4-5H,3H2,1-2H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyGZSJTSQKEOHRPO-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.96
Rot. Bonds4

About 4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid

4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174441448) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid
PubChem CID174441448
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid
SMILESCCOC(=O)Nc1cc(C)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C12H13NO6/c1-3-19-12(18)13-9-4-6(2)7(10(14)15)5-8(9)11(16)17/h4-5H,3H2,1-2H3,(H,13,18)(H,14,15)(H,16,17)
InChIKeyGZSJTSQKEOHRPO-UHFFFAOYSA-N
XLogP1.96
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(ethoxycarbonylamino)-4-hydroxybenzoic acid
CID 19845793
5-butyl-2-(ethoxycarbonylamino)benzoic acid
CID 19845690
3-amino-4-(ethoxycarbonylamino)benzoic acid
CID 63117054
ethyl N-(2,4-diamino-5-methylphenyl)carbamate
CID 154351383
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818
ethyl N-(5-ethyl-2-methylphenyl)carbamate
CID 110604053
5-bromo-2-(ethoxycarbonylamino)-3-methylbenzoic acid
CID 162371314
dimethyl 2-[[4-chloro-2-(ethoxycarbonylamino)phenyl]-hydroxymethylidene]propanedioate
CID 100974539
2-[4-(ethoxycarbonylamino)benzoyl]benzoic acid
CID 59081765
ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
CID 76935517
2-(propoxycarbonylamino)-5-propylbenzoic acid
CID 19845672
methyl 3-(ethoxycarbonylamino)-4-hydroxybenzoate
CID 139715315

Frequently Asked Questions

What is the IUPAC name of 4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid (CID 174441448) is 4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid is CCOC(=O)Nc1cc(C)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is GZSJTSQKEOHRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-3-19-12(18)13-9-4-6(2)7(10(14)15)5-8(9)11(16)17/h4-5H,3H2,1-2H3,(H,13,18)(H,14,15)(H,16,17).
What are the key properties of 4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid?
4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174441448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).