1H-imidazol-5-ylmethyl 4-chlorobenzoate

C11H9ClN2O2 — CID 29068

IUPAC1H-imidazol-5-ylmethyl 4-chlorobenzoate
SMILESO=C(OCc1cnc[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN2O2/c12-9-3-1-8(2-4-9)11(15)16-6-10-5-13-7-14-10/h1-5,7H,6H2,(H,13,14)
InChIKeyWQXQRPCAVLYRKE-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.42
Rot. Bonds3

About 1H-imidazol-5-ylmethyl 4-chlorobenzoate

1H-imidazol-5-ylmethyl 4-chlorobenzoate (PubChem CID 29068) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 1H-imidazol-5-ylmethyl 4-chlorobenzoate.

Molecular Properties

Compound Name1H-imidazol-5-ylmethyl 4-chlorobenzoate
PubChem CID29068
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name1H-imidazol-5-ylmethyl 4-chlorobenzoate
SMILESO=C(OCc1cnc[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN2O2/c12-9-3-1-8(2-4-9)11(15)16-6-10-5-13-7-14-10/h1-5,7H,6H2,(H,13,14)
InChIKeyWQXQRPCAVLYRKE-UHFFFAOYSA-N
XLogP2.42
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)methyl (2R)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104894908
4-(1H-imidazol-5-ylmethoxycarbonylamino)benzoic acid
CID 141007132
(4-chlorophenyl)-(1H-imidazol-5-yl)methanone
CID 3851790
2-methylprop-2-enyl 4-chlorobenzoate
CID 78789028
(4-chlorophenyl)methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68603514
3-(1H-imidazol-5-yl)propyl N-(4-chlorophenyl)carbamate
CID 10062176
benzyl 4-(1H-imidazol-5-yl)benzoate
CID 143490963
(2-bromophenyl)methyl 4-chlorobenzoate
CID 102346194
N-[(4-chlorophenyl)methyl]-2-(1H-imidazol-5-yl)acetamide
CID 110684075
ethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate
CID 110697987
(4-chlorophenyl)methyl 3,4-dichlorobenzoate
CID 977859
3-(1H-imidazol-5-yl)propyl N-[2-(4-chlorophenyl)ethyl]carbamate
CID 73346048

Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-5-ylmethyl 4-chlorobenzoate?
The IUPAC name of 1H-imidazol-5-ylmethyl 4-chlorobenzoate (CID 29068) is 1H-imidazol-5-ylmethyl 4-chlorobenzoate.
What is the SMILES notation for 1H-imidazol-5-ylmethyl 4-chlorobenzoate?
The canonical SMILES for 1H-imidazol-5-ylmethyl 4-chlorobenzoate is O=C(OCc1cnc[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 1H-imidazol-5-ylmethyl 4-chlorobenzoate?
The InChIKey is WQXQRPCAVLYRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c12-9-3-1-8(2-4-9)11(15)16-6-10-5-13-7-14-10/h1-5,7H,6H2,(H,13,14).
What are the key properties of 1H-imidazol-5-ylmethyl 4-chlorobenzoate?
1H-imidazol-5-ylmethyl 4-chlorobenzoate has a molecular weight of 236.66 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-5-ylmethyl 4-chlorobenzoate is sourced from PubChem (CID 29068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).