3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid

C11H10N2O2 — CID 593912

IUPAC3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid
SMILESCn1c(C=CC(=O)O)nc2ccccc21
InChIInChI=1S/C11H10N2O2/c1-13-9-5-3-2-4-8(9)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,14,15)
InChIKeyMFJCQRHGLKEFEG-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.67
Rot. Bonds2

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

3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid (PubChem CID 593912) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid
PubChem CID593912
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid
SMILESCn1c(C=CC(=O)O)nc2ccccc21
InChIInChI=1S/C11H10N2O2/c1-13-9-5-3-2-4-8(9)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,14,15)
InChIKeyMFJCQRHGLKEFEG-UHFFFAOYSA-N
XLogP1.67
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.67
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-(1-methyl-7-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84631284
N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine
CID 18173
1-methyl-2-[2-(4-methylphenyl)ethenyl]benzimidazole
CID 54355497
2-[2-(4-fluorophenyl)ethenyl]-1-methylbenzimidazole
CID 2930485
1-methyl-2-(2-thiophen-2-ylethenyl)benzimidazole
CID 5115727
(E)-3-(6-chloro-1,7-dimethylbenzimidazol-2-yl)prop-2-enoic acid
CID 84634044
2-[2-(furan-2-yl)ethenyl]-1-methylbenzimidazole
CID 2871543
6-chloro-3-[3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 140843156
1-methyl-2-[2-[1-methyl-2-[4-[1-methyl-3-[2-(1-methylbenzimidazol-2-yl)ethenyl]indol-2-yl]phenyl]indol-3-yl]ethenyl]benzimidazole
CID 72638880
(E)-3-[2-(benzimidazol-1-yl)-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 69353023
(E)-1-phenyl-3-[1-(1-phenylethyl)benzimidazol-2-yl]prop-2-en-1-one
CID 43826344
1-benzyl-6-chloro-3-[(E)-3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one
CID 145149240

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid (CID 593912) is 3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid is Cn1c(C=CC(=O)O)nc2ccccc21.
What is the InChIKey of 3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid?
The InChIKey is MFJCQRHGLKEFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-13-9-5-3-2-4-8(9)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,14,15).
What are the key properties of 3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid?
3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid has a molecular weight of 202.21 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylbenzimidazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 593912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).