4-(1H-imidazol-2-yl)benzoate

C10H7N2O2- — CID 6986647

IUPAC4-(1H-imidazol-2-yl)benzoate
SMILESO=C([O-])c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C10H8N2O2/c13-10(14)8-3-1-7(2-4-8)9-11-5-6-12-9/h1-6H,(H,11,12)(H,13,14)/p-1
InChIKeyYJCYHGYOXHANSY-UHFFFAOYSA-M
MW187.18 g/mol
LogP0.44
Rot. Bonds2

About 4-(1H-imidazol-2-yl)benzoate

4-(1H-imidazol-2-yl)benzoate (PubChem CID 6986647) has the molecular formula C10H7N2O2- and a molecular weight of 187.18 g/mol. Its IUPAC name is 4-(1H-imidazol-2-yl)benzoate.

Molecular Properties

Compound Name4-(1H-imidazol-2-yl)benzoate
PubChem CID6986647
Molecular FormulaC10H7N2O2-
Molecular Weight187.18 g/mol
Exact Mass187.05
IUPAC Name4-(1H-imidazol-2-yl)benzoate
SMILESO=C([O-])c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C10H8N2O2/c13-10(14)8-3-1-7(2-4-8)9-11-5-6-12-9/h1-6H,(H,11,12)(H,13,14)/p-1
InChIKeyYJCYHGYOXHANSY-UHFFFAOYSA-M
XLogP0.44
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.18
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

copper;bis(2-(1H-imidazol-2-yl)-1H-imidazole);bis(4-methylbenzoate)
CID 139077874
4-(1H-imidazol-2-yl)benzoic acid;hydrochloride
CID 68829715
[6-[4-(1H-imidazol-2-yl)benzoyl]cyclohex-3-en-1-yl]-[4-(1H-imidazol-2-yl)phenyl]methanone
CID 23301380
nitric acid;2-phenyl-1H-imidazole
CID 175386038
sodium;4-[hydroxy-[5-(1H-imidazol-2-yl)-2-methylphenyl]methyl]-3,5-dimethylbenzoate;dihydrate
CID 70188542
[2-(4-methylphenyl)-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate
CID 23915920
2-(4-bromophenyl)-1H-imidazole;hydrobromide
CID 174990772
N-[2-(diethylamino)ethyl]-4-(1H-imidazol-2-yl)benzamide
CID 14664370
1,3-bis[4-(1H-imidazol-2-yl)phenyl]-4,5,6,7-tetrahydro-2H-isoindole;dihydrochloride
CID 23301389
tetrasilver;octakis(2-phenyl-1H-imidazole);tetranitrate
CID 139078083
ethane;2-phenyl-1H-imidazole
CID 142210082
disodium;4-(4-carboxylatophenyl)benzoate;hydrate
CID 139638237

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-yl)benzoate?
The IUPAC name of 4-(1H-imidazol-2-yl)benzoate (CID 6986647) is 4-(1H-imidazol-2-yl)benzoate.
What is the SMILES notation for 4-(1H-imidazol-2-yl)benzoate?
The canonical SMILES for 4-(1H-imidazol-2-yl)benzoate is O=C([O-])c1ccc(-c2ncc[nH]2)cc1.
What is the InChIKey of 4-(1H-imidazol-2-yl)benzoate?
The InChIKey is YJCYHGYOXHANSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8N2O2/c13-10(14)8-3-1-7(2-4-8)9-11-5-6-12-9/h1-6H,(H,11,12)(H,13,14)/p-1.
What are the key properties of 4-(1H-imidazol-2-yl)benzoate?
4-(1H-imidazol-2-yl)benzoate has a molecular weight of 187.18 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 6986647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).