4-(bromomethyl)benzene-1,2-dicarbonitrile

C9H5BrN2 — CID 18779776

IUPAC4-(bromomethyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(CBr)cc1C#N
InChIInChI=1S/C9H5BrN2/c10-4-7-1-2-8(5-11)9(3-7)6-12/h1-3H,4H2
InChIKeyPGVWTUZLUZOGDL-UHFFFAOYSA-N
MW221.06 g/mol
LogP2.32
Rot. Bonds1

About 4-(bromomethyl)benzene-1,2-dicarbonitrile

4-(bromomethyl)benzene-1,2-dicarbonitrile (PubChem CID 18779776) has the molecular formula C9H5BrN2 and a molecular weight of 221.06 g/mol. Its IUPAC name is 4-(bromomethyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(bromomethyl)benzene-1,2-dicarbonitrile
PubChem CID18779776
Molecular FormulaC9H5BrN2
Molecular Weight221.06 g/mol
Exact Mass219.96
IUPAC Name4-(bromomethyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(CBr)cc1C#N
InChIInChI=1S/C9H5BrN2/c10-4-7-1-2-8(5-11)9(3-7)6-12/h1-3H,4H2
InChIKeyPGVWTUZLUZOGDL-UHFFFAOYSA-N
XLogP2.32
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.06
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(bromomethyl)-2-[4-(bromomethyl)phenyl]benzonitrile
CID 139840124
4-(bromomethyl)-2-fluorobenzonitrile;ethane;2-iodopropane
CID 91540857
5-(bromomethyl)-2-[(5-bromo-3-pyridinyl)oxy]benzonitrile
CID 114063698
4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 106792266
6-(bromomethyl)-2-methylquinoline-4-carbonitrile
CID 14991280
5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 114063537
2-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107906244
4-[4-[[4-(3,4-dicyanophenyl)sulfanylphenyl]methyl]phenyl]sulfanylbenzene-1,2-dicarbonitrile
CID 26723151
2-bromo-4-(2-hydroxyethyl)benzonitrile
CID 67514555
4-[4-[4-(3,4-dicyanophenyl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 21219307
zinc 3-(bromomethyl)benzonitrile
CID 18999076
5-(bromomethyl)-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 114063624

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(bromomethyl)benzene-1,2-dicarbonitrile (CID 18779776) is 4-(bromomethyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(bromomethyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(bromomethyl)benzene-1,2-dicarbonitrile is N#Cc1ccc(CBr)cc1C#N.
What is the InChIKey of 4-(bromomethyl)benzene-1,2-dicarbonitrile?
The InChIKey is PGVWTUZLUZOGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2/c10-4-7-1-2-8(5-11)9(3-7)6-12/h1-3H,4H2.
What are the key properties of 4-(bromomethyl)benzene-1,2-dicarbonitrile?
4-(bromomethyl)benzene-1,2-dicarbonitrile has a molecular weight of 221.06 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 18779776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).