methyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate

C13H12N2O2 — CID 170469653

IUPACmethyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C13H12N2O2/c1-9-14-11-7-6-10(8-12(11)15-9)4-3-5-13(16)17-2/h6-8H,5H2,1-2H3,(H,14,15)
InChIKeyMMNCQDAGBBMNAF-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.79
Rot. Bonds1

About methyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate

methyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate (PubChem CID 170469653) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is methyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate
PubChem CID170469653
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Namemethyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C13H12N2O2/c1-9-14-11-7-6-10(8-12(11)15-9)4-3-5-13(16)17-2/h6-8H,5H2,1-2H3,(H,14,15)
InChIKeyMMNCQDAGBBMNAF-UHFFFAOYSA-N
XLogP1.79
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-methyl-4-oxo-1H-quinolin-6-yl)but-3-ynoate
CID 170470285
methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate
CID 170469922
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
CID 170469065
methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
CID 170470553
methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
CID 170469559
methyl 4-(3-fluoro-4-hydroxyphenyl)but-3-ynoate
CID 170469050
methyl 2-[methyl-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]amino]acetate
CID 115233172
methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
CID 170469163
methyl 4-quinolin-3-ylbut-3-ynoate
CID 170469663
ethyl 4-(1H-indazol-6-yl)but-3-ynoate
CID 170471395
methyl 4-(4-ethylphenyl)but-3-ynoate
CID 170469002
methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate
CID 170469772

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate?
The IUPAC name of methyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate (CID 170469653) is methyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate.
What is the SMILES notation for methyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate?
The canonical SMILES for methyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate is COC(=O)CC#Cc1ccc2nc(C)[nH]c2c1.
What is the InChIKey of methyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate?
The InChIKey is MMNCQDAGBBMNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-9-14-11-7-6-10(8-12(11)15-9)4-3-5-13(16)17-2/h6-8H,5H2,1-2H3,(H,14,15).
What are the key properties of methyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate?
methyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate has a molecular weight of 228.25 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate is sourced from PubChem (CID 170469653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).