benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline

C15H14N2O6 — CID 174776789

IUPACbenzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline
SMILESCNc1ccccc1[N+](=O)[O-].O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.C7H8N2O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-8-6-4-2-3-5-7(6)9(10)11/h1-4H,(H,9,10)(H,11,12);2-5,8H,1H3
InChIKeyMVQPJVQTKVYDQG-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.72
Rot. Bonds4

About benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline

benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline (PubChem CID 174776789) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline
PubChem CID174776789
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Namebenzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline
SMILESCNc1ccccc1[N+](=O)[O-].O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O4.C7H8N2O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-8-6-4-2-3-5-7(6)9(10)11/h1-4H,(H,9,10)(H,11,12);2-5,8H,1H3
InChIKeyMVQPJVQTKVYDQG-UHFFFAOYSA-N
XLogP2.72
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline 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

carbamic acid;N-methyl-2-nitroaniline
CID 175546963
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-(2-methylanilino)-4-nitrobenzoic acid
CID 82784154
3-(2,3-dimethylanilino)-4-nitrobenzoic acid
CID 82769872
N'-(2-nitrophenyl)benzohydrazide
CID 3718054
N-methyl-2,3-dinitroaniline
CID 12620251
3-(2-bromoanilino)-4-nitrobenzoic acid
CID 82784705
magnesium;benzene-1,3-dicarboxylic acid;hydride;nitric acid
CID 173368565
5-[(2-nitrophenyl)sulfamoyl]thiophene-3-carboxylic acid
CID 43229117
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
3-[3-(2-nitroanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43860735
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline?
The IUPAC name of benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline (CID 174776789) is benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline?
The canonical SMILES for benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline is CNc1ccccc1[N+](=O)[O-].O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline?
The InChIKey is MVQPJVQTKVYDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C7H8N2O2/c9-7(10)5-2-1-3-6(4-5)8(11)12;1-8-6-4-2-3-5-7(6)9(10)11/h1-4H,(H,9,10)(H,11,12);2-5,8H,1H3.
What are the key properties of benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline?
benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline has a molecular weight of 318.29 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline is sourced from PubChem (CID 174776789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).