5-(prop-2-enylcarbamoylamino)benzene-1,3-dicarboxylic acid

C12H12N2O5 — CID 61193523

IUPAC5-(prop-2-enylcarbamoylamino)benzene-1,3-dicarboxylic acid
SMILESC=CCNC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C12H12N2O5/c1-2-3-13-12(19)14-9-5-7(10(15)16)4-8(6-9)11(17)18/h2,4-6H,1,3H2,(H,15,16)(H,17,18)(H2,13,14,19)
InChIKeyGBLMTORUOIAOHQ-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.39
Rot. Bonds5

About 5-(prop-2-enylcarbamoylamino)benzene-1,3-dicarboxylic acid

5-(prop-2-enylcarbamoylamino)benzene-1,3-dicarboxylic acid (PubChem CID 61193523) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 5-(prop-2-enylcarbamoylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(prop-2-enylcarbamoylamino)benzene-1,3-dicarboxylic acid
PubChem CID61193523
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name5-(prop-2-enylcarbamoylamino)benzene-1,3-dicarboxylic acid
SMILESC=CCNC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C12H12N2O5/c1-2-3-13-12(19)14-9-5-7(10(15)16)4-8(6-9)11(17)18/h2,4-6H,1,3H2,(H,15,16)(H,17,18)(H2,13,14,19)
InChIKeyGBLMTORUOIAOHQ-UHFFFAOYSA-N
XLogP1.39
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dichloro-4-pyridinyl)-3-prop-2-enylurea
CID 3866775
1-(4-phenylphenyl)-3-prop-2-enylurea
CID 23990496
5-[(2-amino-2-oxoethyl)carbamoylamino]benzene-1,3-dicarboxylic acid
CID 61187988
1-(4-hydroxyphenyl)-3-prop-2-enylurea
CID 67731511
1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea
CID 84527152
3-fluoro-4-(prop-2-enylcarbamoylamino)benzoic acid
CID 55158299
1-(4-aminophenyl)-3-prop-2-enylurea
CID 47002126
5-(cyclopropylmethylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 61183183
4-phenyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]benzamide
CID 55540187
4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid
CID 63742260
1-N,3-N,5-N-tris(prop-2-enyl)benzene-1,3,5-tricarboxamide
CID 54451991
5-(octadecylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 58559835

Frequently Asked Questions

What is the IUPAC name of 5-(prop-2-enylcarbamoylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(prop-2-enylcarbamoylamino)benzene-1,3-dicarboxylic acid (CID 61193523) is 5-(prop-2-enylcarbamoylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(prop-2-enylcarbamoylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(prop-2-enylcarbamoylamino)benzene-1,3-dicarboxylic acid is C=CCNC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(prop-2-enylcarbamoylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is GBLMTORUOIAOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-2-3-13-12(19)14-9-5-7(10(15)16)4-8(6-9)11(17)18/h2,4-6H,1,3H2,(H,15,16)(H,17,18)(H2,13,14,19).
What are the key properties of 5-(prop-2-enylcarbamoylamino)benzene-1,3-dicarboxylic acid?
5-(prop-2-enylcarbamoylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 1.39, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(prop-2-enylcarbamoylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 61193523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).