(E)-3-(2-cyclopropyl-1-methylbenzimidazol-5-yl)prop-2-enoic acid

C14H14N2O2 — CID 82497233

IUPAC(E)-3-(2-cyclopropyl-1-methylbenzimidazol-5-yl)prop-2-enoic acid
SMILESCn1c(C2CC2)nc2cc(/C=C/C(=O)O)ccc21
InChIInChI=1S/C14H14N2O2/c1-16-12-6-2-9(3-7-13(17)18)8-11(12)15-14(16)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,17,18)/b7-3+
InChIKeyLNBMACMHFZFPCY-XVNBXDOJSA-N
MW242.28 g/mol
LogP2.55
Rot. Bonds3

About (E)-3-(2-cyclopropyl-1-methylbenzimidazol-5-yl)prop-2-enoic acid

(E)-3-(2-cyclopropyl-1-methylbenzimidazol-5-yl)prop-2-enoic acid (PubChem CID 82497233) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is (E)-3-(2-cyclopropyl-1-methylbenzimidazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-cyclopropyl-1-methylbenzimidazol-5-yl)prop-2-enoic acid
PubChem CID82497233
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name(E)-3-(2-cyclopropyl-1-methylbenzimidazol-5-yl)prop-2-enoic acid
SMILESCn1c(C2CC2)nc2cc(/C=C/C(=O)O)ccc21
InChIInChI=1S/C14H14N2O2/c1-16-12-6-2-9(3-7-13(17)18)8-11(12)15-14(16)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,17,18)/b7-3+
InChIKeyLNBMACMHFZFPCY-XVNBXDOJSA-N
XLogP2.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.55
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-[2-(1-aminocyclobutyl)-1-methylbenzimidazol-5-yl]prop-2-enoic acid
CID 21105267
2-(2-cyclopropyl-1-methylbenzimidazol-5-yl)propanoic acid
CID 82497559
3-[1-methyl-2-(4-piperidin-4-ylphenyl)benzimidazol-5-yl]prop-2-enoic acid;dihydrobromide
CID 67845728
4-(2-cyclopropyl-1-methylbenzimidazol-5-yl)butan-2-one
CID 82497246
(E)-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid
CID 58866257
N,2-dicyclopropyl-1-methylbenzimidazole-5-carboxamide
CID 110765996
(2-cyclopentyl-1-methylbenzimidazol-5-yl)-cyclopropylmethanone
CID 82501905
1-(2-cyclopropyl-1-methylbenzimidazol-5-yl)-2-(ethylamino)ethanone
CID 96677034
N-benzyl-2-cyclopropyl-N,1-dimethylbenzimidazole-5-carboxamide
CID 110766019
3-acetamido-N-(2-cyclopropyl-1-methylbenzimidazol-5-yl)benzamide
CID 110793284
N-(2-cyclopropyl-1-methylbenzimidazol-5-yl)-2-methylfuran-3-carboxamide
CID 75392652
N-[(2-cyclopropyl-1-methylbenzimidazol-5-yl)methyl]pentanamide
CID 110786135

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-cyclopropyl-1-methylbenzimidazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-cyclopropyl-1-methylbenzimidazol-5-yl)prop-2-enoic acid (CID 82497233) is (E)-3-(2-cyclopropyl-1-methylbenzimidazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-cyclopropyl-1-methylbenzimidazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-cyclopropyl-1-methylbenzimidazol-5-yl)prop-2-enoic acid is Cn1c(C2CC2)nc2cc(/C=C/C(=O)O)ccc21.
What is the InChIKey of (E)-3-(2-cyclopropyl-1-methylbenzimidazol-5-yl)prop-2-enoic acid?
The InChIKey is LNBMACMHFZFPCY-XVNBXDOJSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-16-12-6-2-9(3-7-13(17)18)8-11(12)15-14(16)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,17,18)/b7-3+.
What are the key properties of (E)-3-(2-cyclopropyl-1-methylbenzimidazol-5-yl)prop-2-enoic acid?
(E)-3-(2-cyclopropyl-1-methylbenzimidazol-5-yl)prop-2-enoic acid has a molecular weight of 242.28 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-cyclopropyl-1-methylbenzimidazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 82497233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).