2-[4-(4-bromophenyl)imidazol-1-yl]acetate

C11H8BrN2O2- — CID 3497322

IUPAC2-[4-(4-bromophenyl)imidazol-1-yl]acetate
SMILESO=C([O-])Cn1cnc(-c2ccc(Br)cc2)c1
InChIInChI=1S/C11H9BrN2O2/c12-9-3-1-8(2-4-9)10-5-14(7-13-10)6-11(15)16/h1-5,7H,6H2,(H,15,16)/p-1
InChIKeyRHHOBDPNVBCNDI-UHFFFAOYSA-M
MW280.10 g/mol
LogP1.06
Rot. Bonds3

About 2-[4-(4-bromophenyl)imidazol-1-yl]acetate

2-[4-(4-bromophenyl)imidazol-1-yl]acetate (PubChem CID 3497322) has the molecular formula C11H8BrN2O2- and a molecular weight of 280.10 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)imidazol-1-yl]acetate.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)imidazol-1-yl]acetate
PubChem CID3497322
Molecular FormulaC11H8BrN2O2-
Molecular Weight280.10 g/mol
Exact Mass278.98
IUPAC Name2-[4-(4-bromophenyl)imidazol-1-yl]acetate
SMILESO=C([O-])Cn1cnc(-c2ccc(Br)cc2)c1
InChIInChI=1S/C11H9BrN2O2/c12-9-3-1-8(2-4-9)10-5-14(7-13-10)6-11(15)16/h1-5,7H,6H2,(H,15,16)/p-1
InChIKeyRHHOBDPNVBCNDI-UHFFFAOYSA-M
XLogP1.06
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.10
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)imidazol-1-yl]acetate?
The IUPAC name of 2-[4-(4-bromophenyl)imidazol-1-yl]acetate (CID 3497322) is 2-[4-(4-bromophenyl)imidazol-1-yl]acetate.
What is the SMILES notation for 2-[4-(4-bromophenyl)imidazol-1-yl]acetate?
The canonical SMILES for 2-[4-(4-bromophenyl)imidazol-1-yl]acetate is O=C([O-])Cn1cnc(-c2ccc(Br)cc2)c1.
What is the InChIKey of 2-[4-(4-bromophenyl)imidazol-1-yl]acetate?
The InChIKey is RHHOBDPNVBCNDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9BrN2O2/c12-9-3-1-8(2-4-9)10-5-14(7-13-10)6-11(15)16/h1-5,7H,6H2,(H,15,16)/p-1.
What are the key properties of 2-[4-(4-bromophenyl)imidazol-1-yl]acetate?
2-[4-(4-bromophenyl)imidazol-1-yl]acetate has a molecular weight of 280.10 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)imidazol-1-yl]acetate is sourced from PubChem (CID 3497322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).