(3-bromophenyl)-(oxiran-2-yl)methanone

C9H7BrO2 — CID 116826508

IUPAC(3-bromophenyl)-(oxiran-2-yl)methanone
SMILESO=C(c1cccc(Br)c1)C1CO1
InChIInChI=1S/C9H7BrO2/c10-7-3-1-2-6(4-7)9(11)8-5-12-8/h1-4,8H,5H2
InChIKeyMQCFOBOINDPMMV-UHFFFAOYSA-N
MW227.06 g/mol
LogP2.03
Rot. Bonds2

About (3-bromophenyl)-(oxiran-2-yl)methanone

(3-bromophenyl)-(oxiran-2-yl)methanone (PubChem CID 116826508) has the molecular formula C9H7BrO2 and a molecular weight of 227.06 g/mol. Its IUPAC name is (3-bromophenyl)-(oxiran-2-yl)methanone.

Molecular Properties

Compound Name(3-bromophenyl)-(oxiran-2-yl)methanone
PubChem CID116826508
Molecular FormulaC9H7BrO2
Molecular Weight227.06 g/mol
Exact Mass225.96
IUPAC Name(3-bromophenyl)-(oxiran-2-yl)methanone
SMILESO=C(c1cccc(Br)c1)C1CO1
InChIInChI=1S/C9H7BrO2/c10-7-3-1-2-6(4-7)9(11)8-5-12-8/h1-4,8H,5H2
InChIKeyMQCFOBOINDPMMV-UHFFFAOYSA-N
XLogP2.03
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

oxiran-2-yl(phenyl)methanone
CID 11788375
(3-bromophenyl)-(oxan-4-yl)methanone
CID 63934842
azetidin-2-yl-(3-bromophenyl)methanone
CID 84701782
3-bromo-N-(oxiran-2-ylmethyl)benzamide
CID 102548436
(3,4-dichlorophenyl)-(oxiran-2-yl)methanone
CID 116826504
potassium;(3-bromophenyl) oxirane-2-carboxylate;hydride
CID 174897565
(2-aminocyclopentyl)-(3-bromophenyl)methanone
CID 164657811
3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908965
(3-bromophenyl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 43420926
1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one
CID 24727811
(3-bromophenyl)-[4-(1,3-dioxolan-2-yl)phenyl]methanone
CID 24726716
3-bromo-N-sulfanylidenebenzamide
CID 58039708

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-(oxiran-2-yl)methanone?
The IUPAC name of (3-bromophenyl)-(oxiran-2-yl)methanone (CID 116826508) is (3-bromophenyl)-(oxiran-2-yl)methanone.
What is the SMILES notation for (3-bromophenyl)-(oxiran-2-yl)methanone?
The canonical SMILES for (3-bromophenyl)-(oxiran-2-yl)methanone is O=C(c1cccc(Br)c1)C1CO1.
What is the InChIKey of (3-bromophenyl)-(oxiran-2-yl)methanone?
The InChIKey is MQCFOBOINDPMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2/c10-7-3-1-2-6(4-7)9(11)8-5-12-8/h1-4,8H,5H2.
What are the key properties of (3-bromophenyl)-(oxiran-2-yl)methanone?
(3-bromophenyl)-(oxiran-2-yl)methanone has a molecular weight of 227.06 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(oxiran-2-yl)methanone is sourced from PubChem (CID 116826508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).