(3-bromophenyl) 2-imidazol-1-ylacetate

C11H9BrN2O2 — CID 15284876

IUPAC(3-bromophenyl) 2-imidazol-1-ylacetate
SMILESO=C(Cn1ccnc1)Oc1cccc(Br)c1
InChIInChI=1S/C11H9BrN2O2/c12-9-2-1-3-10(6-9)16-11(15)7-14-5-4-13-8-14/h1-6,8H,7H2
InChIKeyPMHKRHFDKJAFRJ-UHFFFAOYSA-N
MW281.11 g/mol
LogP2.25
Rot. Bonds3

About (3-bromophenyl) 2-imidazol-1-ylacetate

(3-bromophenyl) 2-imidazol-1-ylacetate (PubChem CID 15284876) has the molecular formula C11H9BrN2O2 and a molecular weight of 281.11 g/mol. Its IUPAC name is (3-bromophenyl) 2-imidazol-1-ylacetate.

Molecular Properties

Compound Name(3-bromophenyl) 2-imidazol-1-ylacetate
PubChem CID15284876
Molecular FormulaC11H9BrN2O2
Molecular Weight281.11 g/mol
Exact Mass279.98
IUPAC Name(3-bromophenyl) 2-imidazol-1-ylacetate
SMILESO=C(Cn1ccnc1)Oc1cccc(Br)c1
InChIInChI=1S/C11H9BrN2O2/c12-9-2-1-3-10(6-9)16-11(15)7-14-5-4-13-8-14/h1-6,8H,7H2
InChIKeyPMHKRHFDKJAFRJ-UHFFFAOYSA-N
XLogP2.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-bromophenyl) 2-hydroxyacetate
CID 130732790
4-(3-bromophenoxy)-1-imidazol-1-ylbutan-1-one
CID 94321406
4-(3-bromophenoxy)-4-oxobutanoic acid
CID 82123982
[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 3-bromobenzoate
CID 70687049
1-imidazol-1-yl-3-phenoxypropan-2-one
CID 135386430
benzhydryl 2-imidazol-1-ylacetate
CID 3678349
(2,4,6-trinitrophenyl) 2-imidazol-1-ylacetate
CID 15284854
(3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 90533249
2-imidazol-1-yl-1-pyridin-3-ylethanone
CID 70494424
1-(5-bromo-2-pyridinyl)-2-imidazol-1-ylethanone
CID 23627079
3-(3-bromophenyl)-N-[(1R,2R)-2-hydroxy-4-(imidazol-1-ylmethyl)cyclopentyl]propanamide
CID 146153989
5-bromo-2-(2-imidazol-1-ylethoxy)benzoic acid
CID 28981316

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl) 2-imidazol-1-ylacetate?
The IUPAC name of (3-bromophenyl) 2-imidazol-1-ylacetate (CID 15284876) is (3-bromophenyl) 2-imidazol-1-ylacetate.
What is the SMILES notation for (3-bromophenyl) 2-imidazol-1-ylacetate?
The canonical SMILES for (3-bromophenyl) 2-imidazol-1-ylacetate is O=C(Cn1ccnc1)Oc1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl) 2-imidazol-1-ylacetate?
The InChIKey is PMHKRHFDKJAFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2/c12-9-2-1-3-10(6-9)16-11(15)7-14-5-4-13-8-14/h1-6,8H,7H2.
What are the key properties of (3-bromophenyl) 2-imidazol-1-ylacetate?
(3-bromophenyl) 2-imidazol-1-ylacetate has a molecular weight of 281.11 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl) 2-imidazol-1-ylacetate is sourced from PubChem (CID 15284876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).