methyl 3-(2-ethynylphenyl)imidazole-4-carboxylate

C13H10N2O2 — CID 170305831

IUPACmethyl 3-(2-ethynylphenyl)imidazole-4-carboxylate
SMILESC#Cc1ccccc1-n1cncc1C(=O)OC
InChIInChI=1S/C13H10N2O2/c1-3-10-6-4-5-7-11(10)15-9-14-8-12(15)13(16)17-2/h1,4-9H,2H3
InChIKeyDGSDCZIXCTYWHM-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.64
Rot. Bonds2

About methyl 3-(2-ethynylphenyl)imidazole-4-carboxylate

methyl 3-(2-ethynylphenyl)imidazole-4-carboxylate (PubChem CID 170305831) has the molecular formula C13H10N2O2 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 3-(2-ethynylphenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-ethynylphenyl)imidazole-4-carboxylate
PubChem CID170305831
Molecular FormulaC13H10N2O2
Molecular Weight226.23 g/mol
Exact Mass226.07
IUPAC Namemethyl 3-(2-ethynylphenyl)imidazole-4-carboxylate
SMILESC#Cc1ccccc1-n1cncc1C(=O)OC
InChIInChI=1S/C13H10N2O2/c1-3-10-6-4-5-7-11(10)15-9-14-8-12(15)13(16)17-2/h1,4-9H,2H3
InChIKeyDGSDCZIXCTYWHM-UHFFFAOYSA-N
XLogP1.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-ethynyl-1-methylpyrrole-2-carboxylate
CID 139401606
methyl 4-(2-ethynylphenyl)-6-methylpyridine-3-carboxylate
CID 168984855
ethyl 3-[2-(difluoromethoxy)phenyl]imidazole-4-carboxylate
CID 155342529
methyl 3-(1,3,3-trimethyl-2,2-dioxo-4H-2λ6,1-benzothiazin-4-yl)imidazole-4-carboxylate
CID 59277710
methyl 3-(2-ethynylphenyl)benzoate
CID 175646821
ethyl 3-(3-ethoxycarbonyl-2-nitrosophenyl)imidazole-4-carboxylate
CID 89015621
methyl 2-bromo-3-ethynylbenzoate
CID 118078006
methyl 3-(pyridin-3-ylmethyl)imidazole-4-carboxylate
CID 24828316
methyl 3-(3-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl)imidazole-4-carboxylate
CID 54164846
methyl 2-(2-ethynylphenyl)-5-(2-methylpropylcarbamoyl)benzoate
CID 22626064
dimethyl 2-(2-ethynylphenyl)propanedioate
CID 101493084
methyl (2S)-2-[(3-phenylimidazole-4-carbonyl)amino]propanoate
CID 87040197

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethynylphenyl)imidazole-4-carboxylate?
The IUPAC name of methyl 3-(2-ethynylphenyl)imidazole-4-carboxylate (CID 170305831) is methyl 3-(2-ethynylphenyl)imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-(2-ethynylphenyl)imidazole-4-carboxylate?
The canonical SMILES for methyl 3-(2-ethynylphenyl)imidazole-4-carboxylate is C#Cc1ccccc1-n1cncc1C(=O)OC.
What is the InChIKey of methyl 3-(2-ethynylphenyl)imidazole-4-carboxylate?
The InChIKey is DGSDCZIXCTYWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2/c1-3-10-6-4-5-7-11(10)15-9-14-8-12(15)13(16)17-2/h1,4-9H,2H3.
What are the key properties of methyl 3-(2-ethynylphenyl)imidazole-4-carboxylate?
methyl 3-(2-ethynylphenyl)imidazole-4-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethynylphenyl)imidazole-4-carboxylate is sourced from PubChem (CID 170305831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).