methyl 5-chloro-2-phenyl-1H-imidazole-4-carboxylate

C11H9ClN2O2 — CID 69111578

IUPACmethyl 5-chloro-2-phenyl-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)[nH]c1Cl
InChIInChI=1S/C11H9ClN2O2/c1-16-11(15)8-9(12)14-10(13-8)7-5-3-2-4-6-7/h2-6H,1H3,(H,13,14)
InChIKeyVHEGNNVBVKMOOC-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.52
Rot. Bonds2

About methyl 5-chloro-2-phenyl-1H-imidazole-4-carboxylate

methyl 5-chloro-2-phenyl-1H-imidazole-4-carboxylate (PubChem CID 69111578) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is methyl 5-chloro-2-phenyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-phenyl-1H-imidazole-4-carboxylate
PubChem CID69111578
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Namemethyl 5-chloro-2-phenyl-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)[nH]c1Cl
InChIInChI=1S/C11H9ClN2O2/c1-16-11(15)8-9(12)14-10(13-8)7-5-3-2-4-6-7/h2-6H,1H3,(H,13,14)
InChIKeyVHEGNNVBVKMOOC-UHFFFAOYSA-N
XLogP2.52
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-phenyl-1H-imidazole-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-phenyl-1H-imidazole-4-carboxylate (CID 69111578) is methyl 5-chloro-2-phenyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-phenyl-1H-imidazole-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-phenyl-1H-imidazole-4-carboxylate is COC(=O)c1nc(-c2ccccc2)[nH]c1Cl.
What is the InChIKey of methyl 5-chloro-2-phenyl-1H-imidazole-4-carboxylate?
The InChIKey is VHEGNNVBVKMOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c1-16-11(15)8-9(12)14-10(13-8)7-5-3-2-4-6-7/h2-6H,1H3,(H,13,14).
What are the key properties of methyl 5-chloro-2-phenyl-1H-imidazole-4-carboxylate?
methyl 5-chloro-2-phenyl-1H-imidazole-4-carboxylate has a molecular weight of 236.66 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-phenyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 69111578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).