[5-bromo-2-(imidazol-1-ylmethyl)phenyl]-phenylmethanone

C17H13BrN2O — CID 16748064

IUPAC[5-bromo-2-(imidazol-1-ylmethyl)phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(Br)ccc1Cn1ccnc1
InChIInChI=1S/C17H13BrN2O/c18-15-7-6-14(11-20-9-8-19-12-20)16(10-15)17(21)13-4-2-1-3-5-13/h1-10,12H,11H2
InChIKeyNYMBGOIIYJYZCF-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.92
Rot. Bonds4

About [5-bromo-2-(imidazol-1-ylmethyl)phenyl]-phenylmethanone

[5-bromo-2-(imidazol-1-ylmethyl)phenyl]-phenylmethanone (PubChem CID 16748064) has the molecular formula C17H13BrN2O and a molecular weight of 341.21 g/mol. Its IUPAC name is [5-bromo-2-(imidazol-1-ylmethyl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-bromo-2-(imidazol-1-ylmethyl)phenyl]-phenylmethanone
PubChem CID16748064
Molecular FormulaC17H13BrN2O
Molecular Weight341.21 g/mol
Exact Mass340.02
IUPAC Name[5-bromo-2-(imidazol-1-ylmethyl)phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(Br)ccc1Cn1ccnc1
InChIInChI=1S/C17H13BrN2O/c18-15-7-6-14(11-20-9-8-19-12-20)16(10-15)17(21)13-4-2-1-3-5-13/h1-10,12H,11H2
InChIKeyNYMBGOIIYJYZCF-UHFFFAOYSA-N
XLogP3.92
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(imidazol-1-ylmethyl)phenyl]-phenylmethanone?
The IUPAC name of [5-bromo-2-(imidazol-1-ylmethyl)phenyl]-phenylmethanone (CID 16748064) is [5-bromo-2-(imidazol-1-ylmethyl)phenyl]-phenylmethanone.
What is the SMILES notation for [5-bromo-2-(imidazol-1-ylmethyl)phenyl]-phenylmethanone?
The canonical SMILES for [5-bromo-2-(imidazol-1-ylmethyl)phenyl]-phenylmethanone is O=C(c1ccccc1)c1cc(Br)ccc1Cn1ccnc1.
What is the InChIKey of [5-bromo-2-(imidazol-1-ylmethyl)phenyl]-phenylmethanone?
The InChIKey is NYMBGOIIYJYZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O/c18-15-7-6-14(11-20-9-8-19-12-20)16(10-15)17(21)13-4-2-1-3-5-13/h1-10,12H,11H2.
What are the key properties of [5-bromo-2-(imidazol-1-ylmethyl)phenyl]-phenylmethanone?
[5-bromo-2-(imidazol-1-ylmethyl)phenyl]-phenylmethanone has a molecular weight of 341.21 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(imidazol-1-ylmethyl)phenyl]-phenylmethanone is sourced from PubChem (CID 16748064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).