3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile

C10H8BrNO2 — CID 174906920

IUPAC3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCC2CO2)c(Br)c1
InChIInChI=1S/C10H8BrNO2/c11-9-3-7(4-12)1-2-10(9)14-6-8-5-13-8/h1-3,8H,5-6H2
InChIKeyIITBYHONHIEVPC-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.10
Rot. Bonds3

About 3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile

3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile (PubChem CID 174906920) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile
PubChem CID174906920
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCC2CO2)c(Br)c1
InChIInChI=1S/C10H8BrNO2/c11-9-3-7(4-12)1-2-10(9)14-6-8-5-13-8/h1-3,8H,5-6H2
InChIKeyIITBYHONHIEVPC-UHFFFAOYSA-N
XLogP2.10
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.10
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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Related Compounds

3-chloro-4-[[(2R)-oxiran-2-yl]methoxy]benzonitrile
CID 130564095
4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile
CID 107657547
4-[[3-(aminomethyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-3-bromobenzonitrile
CID 90285238
3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 82801177
2-[[2-bromo-4-(4-chlorophenyl)phenoxy]methyl]oxirane
CID 21396205
4-(2-aminoethoxy)-3-bromobenzonitrile
CID 82800339
3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
CID 104561498
3-bromo-4-(2-methylprop-2-enoxy)benzonitrile
CID 117383055
3-bromo-4-[2-(methylamino)ethoxy]benzonitrile
CID 82801378
3-bromo-4-octoxybenzonitrile
CID 82797429
(2S)-2-[(2-bromo-5-methylphenoxy)methyl]oxirane
CID 142614118
(2S)-2-[(4-bromo-2-fluorophenoxy)methyl]oxirane
CID 87657990

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile?
The IUPAC name of 3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile (CID 174906920) is 3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile.
What is the SMILES notation for 3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile?
The canonical SMILES for 3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile is N#Cc1ccc(OCC2CO2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile?
The InChIKey is IITBYHONHIEVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c11-9-3-7(4-12)1-2-10(9)14-6-8-5-13-8/h1-3,8H,5-6H2.
What are the key properties of 3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile?
3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile has a molecular weight of 254.08 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile is sourced from PubChem (CID 174906920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).