2,3-dibromo-5-(cyanomethyl)benzonitrile

C9H4Br2N2 — CID 171007952

IUPAC2,3-dibromo-5-(cyanomethyl)benzonitrile
SMILESN#CCc1cc(Br)c(Br)c(C#N)c1
InChIInChI=1S/C9H4Br2N2/c10-8-4-6(1-2-12)3-7(5-13)9(8)11/h3-4H,1H2
InChIKeyZEPMJQRBMZMUDN-UHFFFAOYSA-N
MW299.95 g/mol
LogP3.15
Rot. Bonds1

About 2,3-dibromo-5-(cyanomethyl)benzonitrile

2,3-dibromo-5-(cyanomethyl)benzonitrile (PubChem CID 171007952) has the molecular formula C9H4Br2N2 and a molecular weight of 299.95 g/mol. Its IUPAC name is 2,3-dibromo-5-(cyanomethyl)benzonitrile.

Molecular Properties

Compound Name2,3-dibromo-5-(cyanomethyl)benzonitrile
PubChem CID171007952
Molecular FormulaC9H4Br2N2
Molecular Weight299.95 g/mol
Exact Mass297.87
IUPAC Name2,3-dibromo-5-(cyanomethyl)benzonitrile
SMILESN#CCc1cc(Br)c(Br)c(C#N)c1
InChIInChI=1S/C9H4Br2N2/c10-8-4-6(1-2-12)3-7(5-13)9(8)11/h3-4H,1H2
InChIKeyZEPMJQRBMZMUDN-UHFFFAOYSA-N
XLogP3.15
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.95
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3,4-dibromo-5-(difluoromethoxy)phenyl]acetonitrile
CID 121227965
2-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)acetonitrile
CID 84803876
5-(cyanomethyl)-2-(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 166914554
5-amino-2-bromo-3-(cyanomethyl)benzonitrile
CID 171013238
2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile
CID 131367574
2-[3,5-dibromo-4-(difluoromethoxy)phenyl]acetonitrile
CID 121227967
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
CID 75481902
2-(4-bromo-3-fluoro-5-methylphenyl)acetonitrile
CID 171007705
5-(aminomethyl)-2-bromo-3-chlorobenzonitrile
CID 171012664
2-amino-4-bromo-5-(cyanomethyl)benzonitrile
CID 171012916

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-(cyanomethyl)benzonitrile?
The IUPAC name of 2,3-dibromo-5-(cyanomethyl)benzonitrile (CID 171007952) is 2,3-dibromo-5-(cyanomethyl)benzonitrile.
What is the SMILES notation for 2,3-dibromo-5-(cyanomethyl)benzonitrile?
The canonical SMILES for 2,3-dibromo-5-(cyanomethyl)benzonitrile is N#CCc1cc(Br)c(Br)c(C#N)c1.
What is the InChIKey of 2,3-dibromo-5-(cyanomethyl)benzonitrile?
The InChIKey is ZEPMJQRBMZMUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2N2/c10-8-4-6(1-2-12)3-7(5-13)9(8)11/h3-4H,1H2.
What are the key properties of 2,3-dibromo-5-(cyanomethyl)benzonitrile?
2,3-dibromo-5-(cyanomethyl)benzonitrile has a molecular weight of 299.95 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-(cyanomethyl)benzonitrile is sourced from PubChem (CID 171007952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).