1-bromo-2-chlorobenzene;oxalonitrile

C8H4BrClN2 — CID 174596541

IUPAC1-bromo-2-chlorobenzene;oxalonitrile
SMILESClc1ccccc1Br.N#CC#N
InChIInChI=1S/C6H4BrCl.C2N2/c7-5-3-1-2-4-6(5)8;3-1-2-4/h1-4H;
InChIKeyDDVAIJRSQFPGDC-UHFFFAOYSA-N
MW243.49 g/mol
LogP3.14
Rot. Bonds

About 1-bromo-2-chlorobenzene;oxalonitrile

1-bromo-2-chlorobenzene;oxalonitrile (PubChem CID 174596541) has the molecular formula C8H4BrClN2 and a molecular weight of 243.49 g/mol. Its IUPAC name is 1-bromo-2-chlorobenzene;oxalonitrile.

Molecular Properties

Compound Name1-bromo-2-chlorobenzene;oxalonitrile
PubChem CID174596541
Molecular FormulaC8H4BrClN2
Molecular Weight243.49 g/mol
Exact Mass241.92
IUPAC Name1-bromo-2-chlorobenzene;oxalonitrile
SMILESClc1ccccc1Br.N#CC#N
InChIInChI=1S/C6H4BrCl.C2N2/c7-5-3-1-2-4-6(5)8;3-1-2-4/h1-4H;
InChIKeyDDVAIJRSQFPGDC-UHFFFAOYSA-N
XLogP3.14
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(2-bromobenzoyl) 2-chlorobenzoate
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chlorobenzene;oxalonitrile?
The IUPAC name of 1-bromo-2-chlorobenzene;oxalonitrile (CID 174596541) is 1-bromo-2-chlorobenzene;oxalonitrile.
What is the SMILES notation for 1-bromo-2-chlorobenzene;oxalonitrile?
The canonical SMILES for 1-bromo-2-chlorobenzene;oxalonitrile is Clc1ccccc1Br.N#CC#N.
What is the InChIKey of 1-bromo-2-chlorobenzene;oxalonitrile?
The InChIKey is DDVAIJRSQFPGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrCl.C2N2/c7-5-3-1-2-4-6(5)8;3-1-2-4/h1-4H;.
What are the key properties of 1-bromo-2-chlorobenzene;oxalonitrile?
1-bromo-2-chlorobenzene;oxalonitrile has a molecular weight of 243.49 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chlorobenzene;oxalonitrile is sourced from PubChem (CID 174596541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).