5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid

C13H9N3O3 — CID 5154188

IUPAC5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
SMILESN#CC(=C(O)C=CC(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C13H9N3O3/c14-7-8(11(17)5-6-12(18)19)13-15-9-3-1-2-4-10(9)16-13/h1-6,17H,(H,15,16)(H,18,19)
InChIKeyGXLYVSAPGFEFJL-UHFFFAOYSA-N
MW255.23 g/mol
LogP2.00
Rot. Bonds3

About 5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid

5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid (PubChem CID 5154188) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
PubChem CID5154188
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
SMILESN#CC(=C(O)C=CC(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C13H9N3O3/c14-7-8(11(17)5-6-12(18)19)13-15-9-3-1-2-4-10(9)16-13/h1-6,17H,(H,15,16)(H,18,19)
InChIKeyGXLYVSAPGFEFJL-UHFFFAOYSA-N
XLogP2.00
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4Z)-5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 135751947
(2E)-5-(1H-benzimidazol-2-yl)-6-imino-4-oxohexa-2,5-dienoic acid
CID 176531361
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 135719919
2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile
CID 5091860
3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]pyridine-2-carboxylic acid
CID 136711527
potassium (E)-1-anilino-2-(1H-benzimidazol-2-yl)-2-cyanoethenethiolate
CID 10871244
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
1H-benzimidazole-2-carboxylic acid;cadmium
CID 174957595
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 903305
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062
(Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile
CID 135562918
4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 3264487

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid?
The IUPAC name of 5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid (CID 5154188) is 5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid.
What is the SMILES notation for 5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid?
The canonical SMILES for 5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid is N#CC(=C(O)C=CC(=O)O)c1nc2ccccc2[nH]1.
What is the InChIKey of 5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid?
The InChIKey is GXLYVSAPGFEFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c14-7-8(11(17)5-6-12(18)19)13-15-9-3-1-2-4-10(9)16-13/h1-6,17H,(H,15,16)(H,18,19).
What are the key properties of 5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid?
5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid has a molecular weight of 255.23 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid is sourced from PubChem (CID 5154188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).