2-bromo-5-(dibromomethyl)benzonitrile

C8H4Br3N — CID 134458938

IUPAC2-bromo-5-(dibromomethyl)benzonitrile
SMILESN#Cc1cc(C(Br)Br)ccc1Br
InChIInChI=1S/C8H4Br3N/c9-7-2-1-5(8(10)11)3-6(7)4-12/h1-3,8H
InChIKeyYZLMQUZIIAOHLC-UHFFFAOYSA-N
MW353.84 g/mol
LogP4.11
Rot. Bonds1

About 2-bromo-5-(dibromomethyl)benzonitrile

2-bromo-5-(dibromomethyl)benzonitrile (PubChem CID 134458938) has the molecular formula C8H4Br3N and a molecular weight of 353.84 g/mol. Its IUPAC name is 2-bromo-5-(dibromomethyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-5-(dibromomethyl)benzonitrile
PubChem CID134458938
Molecular FormulaC8H4Br3N
Molecular Weight353.84 g/mol
Exact Mass350.79
IUPAC Name2-bromo-5-(dibromomethyl)benzonitrile
SMILESN#Cc1cc(C(Br)Br)ccc1Br
InChIInChI=1S/C8H4Br3N/c9-7-2-1-5(8(10)11)3-6(7)4-12/h1-3,8H
InChIKeyYZLMQUZIIAOHLC-UHFFFAOYSA-N
XLogP4.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.84
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[(1S)-1-aminobutyl]-2-bromobenzonitrile
CID 130673893
2-bromo-5-methylbenzonitrile
CID 12557201
2-bromo-5-(2-methylpropanoyl)benzonitrile
CID 145269853
2,4,5-tribromobenzonitrile
CID 119003034
2-bromo-5-(2-hydroxyethyl)benzonitrile
CID 90155852
2-bromo-5-(3-chloropropyl)benzonitrile
CID 119018079
2-bromo-4-[(1R)-1,2-diaminoethyl]benzonitrile
CID 130741286
5-[(1S)-1-bromo-2,2,2-trifluoroethyl]-2-fluorobenzonitrile
CID 129391933
2-bromo-5-(3-fluorophenyl)benzonitrile
CID 162689899
2-bromo-5-(3-bromopropanoyl)benzonitrile
CID 118824689
2,4-dibromo-5-methylbenzonitrile
CID 12580552
2-bromo-5-[[1-(difluoromethyl)pyrazol-3-yl]methoxy]benzonitrile
CID 167826151

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(dibromomethyl)benzonitrile?
The IUPAC name of 2-bromo-5-(dibromomethyl)benzonitrile (CID 134458938) is 2-bromo-5-(dibromomethyl)benzonitrile.
What is the SMILES notation for 2-bromo-5-(dibromomethyl)benzonitrile?
The canonical SMILES for 2-bromo-5-(dibromomethyl)benzonitrile is N#Cc1cc(C(Br)Br)ccc1Br.
What is the InChIKey of 2-bromo-5-(dibromomethyl)benzonitrile?
The InChIKey is YZLMQUZIIAOHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br3N/c9-7-2-1-5(8(10)11)3-6(7)4-12/h1-3,8H.
What are the key properties of 2-bromo-5-(dibromomethyl)benzonitrile?
2-bromo-5-(dibromomethyl)benzonitrile has a molecular weight of 353.84 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(dibromomethyl)benzonitrile is sourced from PubChem (CID 134458938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).