4-[methyl(phenyl)carbamoyl]benzene-1,3-dicarboxylic acid

C16H13NO5 — CID 4915032

IUPAC4-[methyl(phenyl)carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCN(C(=O)c1ccc(C(=O)O)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H13NO5/c1-17(11-5-3-2-4-6-11)14(18)12-8-7-10(15(19)20)9-13(12)16(21)22/h2-9H,1H3,(H,19,20)(H,21,22)
InChIKeyNXLAJRSGLWFCBR-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.36
Rot. Bonds4

About 4-[methyl(phenyl)carbamoyl]benzene-1,3-dicarboxylic acid

4-[methyl(phenyl)carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 4915032) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 4-[methyl(phenyl)carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[methyl(phenyl)carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID4915032
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name4-[methyl(phenyl)carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCN(C(=O)c1ccc(C(=O)O)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H13NO5/c1-17(11-5-3-2-4-6-11)14(18)12-8-7-10(15(19)20)9-13(12)16(21)22/h2-9H,1H3,(H,19,20)(H,21,22)
InChIKeyNXLAJRSGLWFCBR-UHFFFAOYSA-N
XLogP2.36
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
4-[methyl(naphthalene-2-carbonyl)amino]benzoic acid
CID 44726898
N,2-dimethyl-N-phenylbenzamide
CID 5222383
3,4-dihydroxy-N-methyl-N-phenylbenzamide
CID 113199261
4-chloro-2-fluoro-N-methyl-N-phenylbenzamide
CID 56919945
4-amino-N-methyl-N-phenylbenzamide
CID 4306081
2,5-dihydroxy-N-methyl-N-phenylbenzamide
CID 113347039
4-isocyano-N-methyl-N-phenylbenzamide
CID 58453064
2-bromo-4-fluoro-N-methyl-N-phenylbenzamide
CID 24710295
N-[3-[benzoyl(methyl)amino]phenyl]-N-methylbenzamide
CID 59642334
4-[2-(dimethylamino)ethyl-phenylcarbamoyl]-3-methylbenzoic acid
CID 154868381
N-methyl-4-[(E)-2-[4-[methyl(phenyl)carbamoyl]phenyl]ethenyl]-N-phenylbenzamide
CID 134109031

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(phenyl)carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[methyl(phenyl)carbamoyl]benzene-1,3-dicarboxylic acid (CID 4915032) is 4-[methyl(phenyl)carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[methyl(phenyl)carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[methyl(phenyl)carbamoyl]benzene-1,3-dicarboxylic acid is CN(C(=O)c1ccc(C(=O)O)cc1C(=O)O)c1ccccc1.
What is the InChIKey of 4-[methyl(phenyl)carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is NXLAJRSGLWFCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-17(11-5-3-2-4-6-11)14(18)12-8-7-10(15(19)20)9-13(12)16(21)22/h2-9H,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[methyl(phenyl)carbamoyl]benzene-1,3-dicarboxylic acid?
4-[methyl(phenyl)carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 299.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(phenyl)carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 4915032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).