3-(3-bromophenyl)oxirane-2,2-dicarbonitrile

C10H5BrN2O — CID 22083083

IUPAC3-(3-bromophenyl)oxirane-2,2-dicarbonitrile
SMILESN#CC1(C#N)OC1c1cccc(Br)c1
InChIInChI=1S/C10H5BrN2O/c11-8-3-1-2-7(4-8)9-10(5-12,6-13)14-9/h1-4,9H
InChIKeySATYVYJKGLJLAI-UHFFFAOYSA-N
MW249.07 g/mol
LogP2.31
Rot. Bonds1

About 3-(3-bromophenyl)oxirane-2,2-dicarbonitrile

3-(3-bromophenyl)oxirane-2,2-dicarbonitrile (PubChem CID 22083083) has the molecular formula C10H5BrN2O and a molecular weight of 249.07 g/mol. Its IUPAC name is 3-(3-bromophenyl)oxirane-2,2-dicarbonitrile.

Molecular Properties

Compound Name3-(3-bromophenyl)oxirane-2,2-dicarbonitrile
PubChem CID22083083
Molecular FormulaC10H5BrN2O
Molecular Weight249.07 g/mol
Exact Mass247.96
IUPAC Name3-(3-bromophenyl)oxirane-2,2-dicarbonitrile
SMILESN#CC1(C#N)OC1c1cccc(Br)c1
InChIInChI=1S/C10H5BrN2O/c11-8-3-1-2-7(4-8)9-10(5-12,6-13)14-9/h1-4,9H
InChIKeySATYVYJKGLJLAI-UHFFFAOYSA-N
XLogP2.31
TPSA60.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)oxirane-2,2-dicarbonitrile?
The IUPAC name of 3-(3-bromophenyl)oxirane-2,2-dicarbonitrile (CID 22083083) is 3-(3-bromophenyl)oxirane-2,2-dicarbonitrile.
What is the SMILES notation for 3-(3-bromophenyl)oxirane-2,2-dicarbonitrile?
The canonical SMILES for 3-(3-bromophenyl)oxirane-2,2-dicarbonitrile is N#CC1(C#N)OC1c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)oxirane-2,2-dicarbonitrile?
The InChIKey is SATYVYJKGLJLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrN2O/c11-8-3-1-2-7(4-8)9-10(5-12,6-13)14-9/h1-4,9H.
What are the key properties of 3-(3-bromophenyl)oxirane-2,2-dicarbonitrile?
3-(3-bromophenyl)oxirane-2,2-dicarbonitrile has a molecular weight of 249.07 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)oxirane-2,2-dicarbonitrile is sourced from PubChem (CID 22083083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).