methyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]butanoate

C14H15BrN2O2 — CID 116883074

IUPACmethyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]butanoate
SMILESCCC(C(=O)OC)c1ncc(-c2ccccc2Br)[nH]1
InChIInChI=1S/C14H15BrN2O2/c1-3-9(14(18)19-2)13-16-8-12(17-13)10-6-4-5-7-11(10)15/h4-9H,3H2,1-2H3,(H,16,17)
InChIKeyGYMVBWGHTCSDKH-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.51
Rot. Bonds4

About methyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]butanoate

methyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]butanoate (PubChem CID 116883074) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is methyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]butanoate
PubChem CID116883074
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Namemethyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]butanoate
SMILESCCC(C(=O)OC)c1ncc(-c2ccccc2Br)[nH]1
InChIInChI=1S/C14H15BrN2O2/c1-3-9(14(18)19-2)13-16-8-12(17-13)10-6-4-5-7-11(10)15/h4-9H,3H2,1-2H3,(H,16,17)
InChIKeyGYMVBWGHTCSDKH-UHFFFAOYSA-N
XLogP3.51
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(5-bromo-2-methoxyphenyl)-1H-imidazol-2-yl]butanoic acid
CID 116882773
4-[5-(2-bromophenyl)-1H-imidazol-2-yl]butan-2-one
CID 116880935
2-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]butanoic acid
CID 116882782
5-(2-bromophenyl)-2-butyl-1H-imidazole
CID 67753296
2-[5-(2-bromophenyl)-1H-imidazol-2-yl]ethanamine
CID 43650934
methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate
CID 117222354
2-bromo-5-(2-bromophenyl)-1H-imidazole
CID 117259929
methyl 2-(1H-imidazo[4,5-b]pyridin-2-yl)butanoate
CID 140992104
2-amino-2-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]acetic acid
CID 116881506
3-[5-(2-bromophenyl)-1H-imidazol-2-yl]-3-methylbutan-1-amine
CID 116877175
2-[5-(2-bromophenyl)-1H-imidazol-2-yl]propan-2-amine
CID 65458906
2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]butanoic acid
CID 116882765

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]butanoate?
The IUPAC name of methyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]butanoate (CID 116883074) is methyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]butanoate.
What is the SMILES notation for methyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]butanoate?
The canonical SMILES for methyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]butanoate is CCC(C(=O)OC)c1ncc(-c2ccccc2Br)[nH]1.
What is the InChIKey of methyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]butanoate?
The InChIKey is GYMVBWGHTCSDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-3-9(14(18)19-2)13-16-8-12(17-13)10-6-4-5-7-11(10)15/h4-9H,3H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]butanoate?
methyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]butanoate has a molecular weight of 323.19 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-bromophenyl)-1H-imidazol-2-yl]butanoate is sourced from PubChem (CID 116883074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).