5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid

C12H11NO5 — CID 773544

IUPAC5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid
SMILESC=C(C)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C12H11NO5/c1-6(2)10(14)13-9-4-7(11(15)16)3-8(5-9)12(17)18/h3-5H,1H2,2H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyNVOBVSWSDYFEMR-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.60
Rot. Bonds4

About 5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid

5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid (PubChem CID 773544) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid
PubChem CID773544
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid
SMILESC=C(C)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C12H11NO5/c1-6(2)10(14)13-9-4-7(11(15)16)3-8(5-9)12(17)18/h3-5H,1H2,2H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyNVOBVSWSDYFEMR-UHFFFAOYSA-N
XLogP1.60
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(carboxyamino)benzene-1,3-dicarboxylic acid
CID 18974712
5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid
CID 749542
N-tert-butyl-3-(2,2-dimethylpropanoylamino)-5-(2-methylprop-2-enoylamino)benzamide
CID 89029759
3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid
CID 170783845
2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid
CID 20793404
3-acetamido-5-tert-butylbenzoic acid
CID 59551438
N-[3,5-bis(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]-2-methylprop-2-enamide
CID 21321041
3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid
CID 22988194
N-(3-anilinophenyl)-2-methylprop-2-enamide
CID 67511613
methylboronic acid;2-methyl-N-phenylprop-2-enamide
CID 159528809
2-methyl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]prop-2-enamide
CID 108933208
N-[4-[4-(4-anilinoanilino)anilino]phenyl]-2-methylprop-2-enamide
CID 102428329

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid (CID 773544) is 5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid is C=C(C)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is NVOBVSWSDYFEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-6(2)10(14)13-9-4-7(11(15)16)3-8(5-9)12(17)18/h3-5H,1H2,2H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid?
5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 249.22 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 773544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).