(2E,4E)-5-(2-methyl-3H-benzimidazol-5-yl)hexa-2,4-dienoic acid

C14H14N2O2 — CID 116822570

IUPAC(2E,4E)-5-(2-methyl-3H-benzimidazol-5-yl)hexa-2,4-dienoic acid
SMILESC/C(=C\C=C\C(=O)O)c1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C14H14N2O2/c1-9(4-3-5-14(17)18)11-6-7-12-13(8-11)16-10(2)15-12/h3-8H,1-2H3,(H,15,16)(H,17,18)/b5-3+,9-4+
InChIKeyNZOWUHHFODAFCZ-BMVOEDMYSA-N
MW242.28 g/mol
LogP2.92
Rot. Bonds3

About (2E,4E)-5-(2-methyl-3H-benzimidazol-5-yl)hexa-2,4-dienoic acid

(2E,4E)-5-(2-methyl-3H-benzimidazol-5-yl)hexa-2,4-dienoic acid (PubChem CID 116822570) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is (2E,4E)-5-(2-methyl-3H-benzimidazol-5-yl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(2-methyl-3H-benzimidazol-5-yl)hexa-2,4-dienoic acid
PubChem CID116822570
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name(2E,4E)-5-(2-methyl-3H-benzimidazol-5-yl)hexa-2,4-dienoic acid
SMILESC/C(=C\C=C\C(=O)O)c1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C14H14N2O2/c1-9(4-3-5-14(17)18)11-6-7-12-13(8-11)16-10(2)15-12/h3-8H,1-2H3,(H,15,16)(H,17,18)/b5-3+,9-4+
InChIKeyNZOWUHHFODAFCZ-BMVOEDMYSA-N
XLogP2.92
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoic acid
CID 59470779
(2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid
CID 116822604
1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
CID 39104462
4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052609
2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 116827124
2-amino-2-methyl-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
CID 116915401
N,2-dimethyl-3H-benzimidazole-5-carbohydrazide
CID 116845661
3-amino-3-methyl-1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
CID 116915767
2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393
2-methyl-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3H-benzimidazole-5-carboxamide
CID 5405538
(2E,4E)-5-(4-methoxyphenyl)hexa-2,4-dienoic acid
CID 14347285
methyl 2-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate
CID 116843263

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(2-methyl-3H-benzimidazol-5-yl)hexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(2-methyl-3H-benzimidazol-5-yl)hexa-2,4-dienoic acid (CID 116822570) is (2E,4E)-5-(2-methyl-3H-benzimidazol-5-yl)hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(2-methyl-3H-benzimidazol-5-yl)hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(2-methyl-3H-benzimidazol-5-yl)hexa-2,4-dienoic acid is C/C(=C\C=C\C(=O)O)c1ccc2nc(C)[nH]c2c1.
What is the InChIKey of (2E,4E)-5-(2-methyl-3H-benzimidazol-5-yl)hexa-2,4-dienoic acid?
The InChIKey is NZOWUHHFODAFCZ-BMVOEDMYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-9(4-3-5-14(17)18)11-6-7-12-13(8-11)16-10(2)15-12/h3-8H,1-2H3,(H,15,16)(H,17,18)/b5-3+,9-4+.
What are the key properties of (2E,4E)-5-(2-methyl-3H-benzimidazol-5-yl)hexa-2,4-dienoic acid?
(2E,4E)-5-(2-methyl-3H-benzimidazol-5-yl)hexa-2,4-dienoic acid has a molecular weight of 242.28 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(2-methyl-3H-benzimidazol-5-yl)hexa-2,4-dienoic acid is sourced from PubChem (CID 116822570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).