methyl 2-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate

C12H12N2O2 — CID 116843263

IUPACmethyl 2-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate
SMILESC=C(C(=O)OC)c1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C12H12N2O2/c1-7(12(15)16-3)9-4-5-10-11(6-9)14-8(2)13-10/h4-6H,1H2,2-3H3,(H,13,14)
InChIKeyGHTXUHWJRAZONS-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.06
Rot. Bonds2

About methyl 2-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate

methyl 2-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate (PubChem CID 116843263) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl 2-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate
PubChem CID116843263
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Namemethyl 2-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate
SMILESC=C(C(=O)OC)c1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C12H12N2O2/c1-7(12(15)16-3)9-4-5-10-11(6-9)14-8(2)13-10/h4-6H,1H2,2-3H3,(H,13,14)
InChIKeyGHTXUHWJRAZONS-UHFFFAOYSA-N
XLogP2.06
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.06
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

2,2-dibromo-1-(2-methyl-3H-benzimidazol-5-yl)ethanone
CID 116827124
2-(methylamino)-1-(2-methyl-3H-benzimidazol-5-yl)propan-1-one
CID 82493358
1-(2-methyl-3H-benzimidazol-5-yl)butan-1-one
CID 39104462
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
N-(2-hydroxyethyl)-2-methyl-3H-benzimidazole-5-carboxamide
CID 70877342
2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393
2-methyl-N-propyl-3H-benzimidazole-5-carboxamide
CID 594617
4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052609
1-(2-methyl-3H-benzimidazole-5-carbonyl)cyclopropane-1-carbonitrile
CID 116920882
N-(2-ethenoxyethoxy)-2-methyl-3H-benzimidazole-5-carboxamide
CID 141387496
N-[3-(2-methoxyphenyl)propyl]-2-methyl-3H-benzimidazole-5-carboxamide
CID 46963232

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate?
The IUPAC name of methyl 2-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate (CID 116843263) is methyl 2-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate?
The canonical SMILES for methyl 2-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate is C=C(C(=O)OC)c1ccc2nc(C)[nH]c2c1.
What is the InChIKey of methyl 2-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate?
The InChIKey is GHTXUHWJRAZONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-7(12(15)16-3)9-4-5-10-11(6-9)14-8(2)13-10/h4-6H,1H2,2-3H3,(H,13,14).
What are the key properties of methyl 2-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate?
methyl 2-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate has a molecular weight of 216.24 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methyl-3H-benzimidazol-5-yl)prop-2-enoate is sourced from PubChem (CID 116843263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).