6-(phenylcarbamoyl)benzene-1,2,4-tricarboxylic acid

C16H11NO7 — CID 54546942

IUPAC6-(phenylcarbamoyl)benzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C16H11NO7/c18-13(17-9-4-2-1-3-5-9)10-6-8(14(19)20)7-11(15(21)22)12(10)16(23)24/h1-7H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyZHELMSWJBWCYDY-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.03
Rot. Bonds5

About 6-(phenylcarbamoyl)benzene-1,2,4-tricarboxylic acid

6-(phenylcarbamoyl)benzene-1,2,4-tricarboxylic acid (PubChem CID 54546942) has the molecular formula C16H11NO7 and a molecular weight of 329.26 g/mol. Its IUPAC name is 6-(phenylcarbamoyl)benzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name6-(phenylcarbamoyl)benzene-1,2,4-tricarboxylic acid
PubChem CID54546942
Molecular FormulaC16H11NO7
Molecular Weight329.26 g/mol
Exact Mass329.05
IUPAC Name6-(phenylcarbamoyl)benzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C16H11NO7/c18-13(17-9-4-2-1-3-5-9)10-6-8(14(19)20)7-11(15(21)22)12(10)16(23)24/h1-7H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyZHELMSWJBWCYDY-UHFFFAOYSA-N
XLogP2.03
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(phenylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 21240166
5-[(4-phenoxyphenyl)carbamoyl]benzene-1,2,3,4-tetracarboxylic acid
CID 139671784
benzene-1,2,3,4-tetracarboxylic acid;benzene-1,2,3,5-tetracarboxylic acid
CID 162258844
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
2-[[2-(phenylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 1008649
6-(phenylcarbamoyl)naphthalene-2-carboxylic acid
CID 57390877
2-methoxycarbonyl-5-(phenylcarbamoyl)benzoic acid
CID 59023663
2-hydroxy-N-phenylbenzamide
CID 157209959
2-[(3-carboxyphenyl)carbamoyl]naphthalene-1-carboxylic acid
CID 163959565
4-[4-(phenylcarbamoyl)benzoyl]benzoic acid
CID 10315543
2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid
CID 139947577
[2,5-bis(phenylcarbamoyl)phenyl]boronic acid
CID 68783755

Frequently Asked Questions

What is the IUPAC name of 6-(phenylcarbamoyl)benzene-1,2,4-tricarboxylic acid?
The IUPAC name of 6-(phenylcarbamoyl)benzene-1,2,4-tricarboxylic acid (CID 54546942) is 6-(phenylcarbamoyl)benzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 6-(phenylcarbamoyl)benzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 6-(phenylcarbamoyl)benzene-1,2,4-tricarboxylic acid is O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C(=O)Nc2ccccc2)c1.
What is the InChIKey of 6-(phenylcarbamoyl)benzene-1,2,4-tricarboxylic acid?
The InChIKey is ZHELMSWJBWCYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO7/c18-13(17-9-4-2-1-3-5-9)10-6-8(14(19)20)7-11(15(21)22)12(10)16(23)24/h1-7H,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 6-(phenylcarbamoyl)benzene-1,2,4-tricarboxylic acid?
6-(phenylcarbamoyl)benzene-1,2,4-tricarboxylic acid has a molecular weight of 329.26 g/mol, XLogP of 2.03, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(phenylcarbamoyl)benzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 54546942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).