[2,5-dicarboxy-4-(methylcarbamoyl)phenyl]-(methylamino)methanolate

C12H13N2O6- — CID 140957889

IUPAC[2,5-dicarboxy-4-(methylcarbamoyl)phenyl]-(methylamino)methanolate
SMILESCNC(=O)c1cc(C(=O)O)c(C([O-])NC)cc1C(=O)O
InChIInChI=1S/C12H13N2O6/c1-13-9(15)5-3-8(12(19)20)6(10(16)14-2)4-7(5)11(17)18/h3-4,9,13H,1-2H3,(H,14,16)(H,17,18)(H,19,20)/q-1
InChIKeyFCJVAHBERHVWSZ-UHFFFAOYSA-N
MW281.24 g/mol
LogP-0.98
Rot. Bonds5

About [2,5-dicarboxy-4-(methylcarbamoyl)phenyl]-(methylamino)methanolate

[2,5-dicarboxy-4-(methylcarbamoyl)phenyl]-(methylamino)methanolate (PubChem CID 140957889) has the molecular formula C12H13N2O6- and a molecular weight of 281.24 g/mol. Its IUPAC name is [2,5-dicarboxy-4-(methylcarbamoyl)phenyl]-(methylamino)methanolate.

Molecular Properties

Compound Name[2,5-dicarboxy-4-(methylcarbamoyl)phenyl]-(methylamino)methanolate
PubChem CID140957889
Molecular FormulaC12H13N2O6-
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name[2,5-dicarboxy-4-(methylcarbamoyl)phenyl]-(methylamino)methanolate
SMILESCNC(=O)c1cc(C(=O)O)c(C([O-])NC)cc1C(=O)O
InChIInChI=1S/C12H13N2O6/c1-13-9(15)5-3-8(12(19)20)6(10(16)14-2)4-7(5)11(17)18/h3-4,9,13H,1-2H3,(H,14,16)(H,17,18)(H,19,20)/q-1
InChIKeyFCJVAHBERHVWSZ-UHFFFAOYSA-N
XLogP-0.98
TPSA138.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(methylcarbamoyl)benzene-1,2,4-tricarboxylic acid
CID 20548798
5-[3-carboxy-4-[(4-methylphenyl)carbamoyl]phenyl]-2-(methylcarbamoyl)benzoic acid
CID 118520306
benzene;2-carbamoyl-5-[3-carboxy-4-(methylcarbamoyl)phenyl]benzoic acid;silver
CID 169424102
2,5-dihydroxy-3-(methylcarbamoyl)benzoic acid
CID 156852362
2-[(2-methoxy-4,5-dimethylphenyl)carbamoyl]-5-(methylcarbamoyl)terephthalic acid
CID 159071546
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
2-(methylcarbamoyl)-4-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]benzoic acid
CID 90076016
2-(methylcarbamoyl)-5-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyl]benzoic acid
CID 20713242
3,6-bis(dihydroxymethylidene)-1-N,4-N-dimethylcyclohexa-1,4-diene-1,4-dicarboxamide
CID 137452202
4-(methylcarbamoyl)pyridine-3-carboxylic acid
CID 130493888
5-fluoro-N-methyl-2-propan-2-ylbenzamide
CID 154975628
potassium;benzene-1,2,4,5-tetracarboxylic acid;hydride
CID 174674645

Frequently Asked Questions

What is the IUPAC name of [2,5-dicarboxy-4-(methylcarbamoyl)phenyl]-(methylamino)methanolate?
The IUPAC name of [2,5-dicarboxy-4-(methylcarbamoyl)phenyl]-(methylamino)methanolate (CID 140957889) is [2,5-dicarboxy-4-(methylcarbamoyl)phenyl]-(methylamino)methanolate.
What is the SMILES notation for [2,5-dicarboxy-4-(methylcarbamoyl)phenyl]-(methylamino)methanolate?
The canonical SMILES for [2,5-dicarboxy-4-(methylcarbamoyl)phenyl]-(methylamino)methanolate is CNC(=O)c1cc(C(=O)O)c(C([O-])NC)cc1C(=O)O.
What is the InChIKey of [2,5-dicarboxy-4-(methylcarbamoyl)phenyl]-(methylamino)methanolate?
The InChIKey is FCJVAHBERHVWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2O6/c1-13-9(15)5-3-8(12(19)20)6(10(16)14-2)4-7(5)11(17)18/h3-4,9,13H,1-2H3,(H,14,16)(H,17,18)(H,19,20)/q-1.
What are the key properties of [2,5-dicarboxy-4-(methylcarbamoyl)phenyl]-(methylamino)methanolate?
[2,5-dicarboxy-4-(methylcarbamoyl)phenyl]-(methylamino)methanolate has a molecular weight of 281.24 g/mol, XLogP of -0.98, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dicarboxy-4-(methylcarbamoyl)phenyl]-(methylamino)methanolate is sourced from PubChem (CID 140957889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).