(E)-3-(1-ethyl-4-methylbenzimidazol-2-yl)prop-2-enoic acid

C13H14N2O2 — CID 84626052

IUPAC(E)-3-(1-ethyl-4-methylbenzimidazol-2-yl)prop-2-enoic acid
SMILESCCn1c(/C=C/C(=O)O)nc2c(C)cccc21
InChIInChI=1S/C13H14N2O2/c1-3-15-10-6-4-5-9(2)13(10)14-11(15)7-8-12(16)17/h4-8H,3H2,1-2H3,(H,16,17)/b8-7+
InChIKeyJIIKDZZKLPIOLC-BQYQJAHWSA-N
MW230.27 g/mol
LogP2.46
Rot. Bonds3

About (E)-3-(1-ethyl-4-methylbenzimidazol-2-yl)prop-2-enoic acid

(E)-3-(1-ethyl-4-methylbenzimidazol-2-yl)prop-2-enoic acid (PubChem CID 84626052) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (E)-3-(1-ethyl-4-methylbenzimidazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-ethyl-4-methylbenzimidazol-2-yl)prop-2-enoic acid
PubChem CID84626052
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(E)-3-(1-ethyl-4-methylbenzimidazol-2-yl)prop-2-enoic acid
SMILESCCn1c(/C=C/C(=O)O)nc2c(C)cccc21
InChIInChI=1S/C13H14N2O2/c1-3-15-10-6-4-5-9(2)13(10)14-11(15)7-8-12(16)17/h4-8H,3H2,1-2H3,(H,16,17)/b8-7+
InChIKeyJIIKDZZKLPIOLC-BQYQJAHWSA-N
XLogP2.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-tert-butyl-1-ethylbenzimidazol-2-yl)prop-2-enoic acid
CID 84641774
(E)-3-(4-bromo-1-ethyl-6-methylbenzimidazol-2-yl)prop-2-enoic acid
CID 84645158
(E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84637191
10-ethyl-6-methylbenzo[g]pteridine-2,4-dione
CID 122217008
3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid
CID 593912
(E)-3-[5-(2,3-dihydro-1H-inden-2-yl)-4-ethyl-1,2,4-triazol-3-yl]prop-2-enoic acid
CID 90130753
1-ethyl-2-[(E)-2-(1-ethylbenzimidazol-2-yl)ethenyl]benzimidazole;dihydrate
CID 139069013
1-ethyl-4-fluorobenzimidazole-2-carboxylic acid
CID 124927269
1-benzyl-2,4-dimethylbenzimidazole
CID 14933027
(Z)-3-(2-cyano-9-ethylcarbazol-3-yl)prop-2-enoic acid
CID 175282763
(E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528493
3-(1-ethyl-2-phenylimidazol-4-yl)prop-2-enoic acid
CID 54345868

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-ethyl-4-methylbenzimidazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-ethyl-4-methylbenzimidazol-2-yl)prop-2-enoic acid (CID 84626052) is (E)-3-(1-ethyl-4-methylbenzimidazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-ethyl-4-methylbenzimidazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-ethyl-4-methylbenzimidazol-2-yl)prop-2-enoic acid is CCn1c(/C=C/C(=O)O)nc2c(C)cccc21.
What is the InChIKey of (E)-3-(1-ethyl-4-methylbenzimidazol-2-yl)prop-2-enoic acid?
The InChIKey is JIIKDZZKLPIOLC-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-15-10-6-4-5-9(2)13(10)14-11(15)7-8-12(16)17/h4-8H,3H2,1-2H3,(H,16,17)/b8-7+.
What are the key properties of (E)-3-(1-ethyl-4-methylbenzimidazol-2-yl)prop-2-enoic acid?
(E)-3-(1-ethyl-4-methylbenzimidazol-2-yl)prop-2-enoic acid has a molecular weight of 230.27 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethyl-4-methylbenzimidazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 84626052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).