2-(1H-imidazol-2-yl)ethyl benzoate;hydrochloride

C12H13ClN2O2 — CID 67591450

IUPAC2-(1H-imidazol-2-yl)ethyl benzoate;hydrochloride
SMILESCl.O=C(OCCc1ncc[nH]1)c1ccccc1
InChIInChI=1S/C12H12N2O2.ClH/c15-12(10-4-2-1-3-5-10)16-9-6-11-13-7-8-14-11;/h1-5,7-8H,6,9H2,(H,13,14);1H
InChIKeyGCLXNFIDXNSQMW-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.23
Rot. Bonds4

About 2-(1H-imidazol-2-yl)ethyl benzoate;hydrochloride

2-(1H-imidazol-2-yl)ethyl benzoate;hydrochloride (PubChem CID 67591450) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(1H-imidazol-2-yl)ethyl benzoate;hydrochloride.

Molecular Properties

Compound Name2-(1H-imidazol-2-yl)ethyl benzoate;hydrochloride
PubChem CID67591450
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-(1H-imidazol-2-yl)ethyl benzoate;hydrochloride
SMILESCl.O=C(OCCc1ncc[nH]1)c1ccccc1
InChIInChI=1S/C12H12N2O2.ClH/c15-12(10-4-2-1-3-5-10)16-9-6-11-13-7-8-14-11;/h1-5,7-8H,6,9H2,(H,13,14);1H
InChIKeyGCLXNFIDXNSQMW-UHFFFAOYSA-N
XLogP2.23
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(2-phenylethyl)-1H-imidazole;hydrochloride
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2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
3-pyridin-2-ylpropyl benzoate
CID 13206388
N-[2-[2-(1H-imidazol-2-yl)ethylamino]-2-oxoethyl]benzamide
CID 115620128
azane;2-methoxyethyl benzoate
CID 174560204
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063
2-(aminomethoxy)ethyl benzoate
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(E)-[2-(1H-imidazol-2-yl)-1-phenylethylidene]hydrazine
CID 6389027

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-yl)ethyl benzoate;hydrochloride?
The IUPAC name of 2-(1H-imidazol-2-yl)ethyl benzoate;hydrochloride (CID 67591450) is 2-(1H-imidazol-2-yl)ethyl benzoate;hydrochloride.
What is the SMILES notation for 2-(1H-imidazol-2-yl)ethyl benzoate;hydrochloride?
The canonical SMILES for 2-(1H-imidazol-2-yl)ethyl benzoate;hydrochloride is Cl.O=C(OCCc1ncc[nH]1)c1ccccc1.
What is the InChIKey of 2-(1H-imidazol-2-yl)ethyl benzoate;hydrochloride?
The InChIKey is GCLXNFIDXNSQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.ClH/c15-12(10-4-2-1-3-5-10)16-9-6-11-13-7-8-14-11;/h1-5,7-8H,6,9H2,(H,13,14);1H.
What are the key properties of 2-(1H-imidazol-2-yl)ethyl benzoate;hydrochloride?
2-(1H-imidazol-2-yl)ethyl benzoate;hydrochloride has a molecular weight of 252.70 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-yl)ethyl benzoate;hydrochloride is sourced from PubChem (CID 67591450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).