5-bromo-2-isocyanobenzonitrile

C8H3BrN2 — CID 84674771

IUPAC5-bromo-2-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(Br)cc1C#N
InChIInChI=1S/C8H3BrN2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H
InChIKeySILFGSMIPYYZTE-UHFFFAOYSA-N
MW207.03 g/mol
LogP2.87
Rot. Bonds

About 5-bromo-2-isocyanobenzonitrile

5-bromo-2-isocyanobenzonitrile (PubChem CID 84674771) has the molecular formula C8H3BrN2 and a molecular weight of 207.03 g/mol. Its IUPAC name is 5-bromo-2-isocyanobenzonitrile.

Molecular Properties

Compound Name5-bromo-2-isocyanobenzonitrile
PubChem CID84674771
Molecular FormulaC8H3BrN2
Molecular Weight207.03 g/mol
Exact Mass205.95
IUPAC Name5-bromo-2-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(Br)cc1C#N
InChIInChI=1S/C8H3BrN2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H
InChIKeySILFGSMIPYYZTE-UHFFFAOYSA-N
XLogP2.87
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.03
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-sulfanylbenzonitrile
CID 70106484
2-isocyano-5-(4-methylphenoxy)benzonitrile
CID 165007641
copper;2,4-dibromobenzonitrile;dicyanide
CID 162195305
6-bromonaphthalene-2,3-dicarbonitrile
CID 784710
5-bromo-4-isocyano-2-methylbenzonitrile
CID 140759937
4-bromo-1-isocyano-2-(trifluoromethyl)benzene
CID 66524052
5-bromo-2-(sulfanylmethyl)benzonitrile
CID 91874411
5-bromo-2-(hydroxymethyl)benzonitrile
CID 91883254
5-bromo-2-(trifluoromethyl)benzonitrile
CID 50998133
5-bromo-2-(4-bromo-2-methylphenyl)benzonitrile
CID 175534790
2-aminobenzonitrile;2-amino-5-bromobenzonitrile
CID 159268277
azane;4-bromo-2-hydroxybenzonitrile
CID 135147435

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-isocyanobenzonitrile?
The IUPAC name of 5-bromo-2-isocyanobenzonitrile (CID 84674771) is 5-bromo-2-isocyanobenzonitrile.
What is the SMILES notation for 5-bromo-2-isocyanobenzonitrile?
The canonical SMILES for 5-bromo-2-isocyanobenzonitrile is [C-]#[N+]c1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-isocyanobenzonitrile?
The InChIKey is SILFGSMIPYYZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrN2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H.
What are the key properties of 5-bromo-2-isocyanobenzonitrile?
5-bromo-2-isocyanobenzonitrile has a molecular weight of 207.03 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-isocyanobenzonitrile is sourced from PubChem (CID 84674771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).