3,6-dibromo-2-chlorobenzonitrile

C7H2Br2ClN — CID 169336599

IUPAC3,6-dibromo-2-chlorobenzonitrile
SMILESN#Cc1c(Br)ccc(Br)c1Cl
InChIInChI=1S/C7H2Br2ClN/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H
InChIKeyFVVNGXYGYBCFDQ-UHFFFAOYSA-N
MW295.36 g/mol
LogP3.74
Rot. Bonds

About 3,6-dibromo-2-chlorobenzonitrile

3,6-dibromo-2-chlorobenzonitrile (PubChem CID 169336599) has the molecular formula C7H2Br2ClN and a molecular weight of 295.36 g/mol. Its IUPAC name is 3,6-dibromo-2-chlorobenzonitrile.

Molecular Properties

Compound Name3,6-dibromo-2-chlorobenzonitrile
PubChem CID169336599
Molecular FormulaC7H2Br2ClN
Molecular Weight295.36 g/mol
Exact Mass292.82
IUPAC Name3,6-dibromo-2-chlorobenzonitrile
SMILESN#Cc1c(Br)ccc(Br)c1Cl
InChIInChI=1S/C7H2Br2ClN/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H
InChIKeyFVVNGXYGYBCFDQ-UHFFFAOYSA-N
XLogP3.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,6-dibromobenzonitrile
CID 12683209
3,6-dibromo-2-fluorobenzonitrile
CID 50997948
3,6-dibromo-2-methylbenzonitrile
CID 171003305
4-bromo-2-(bromomethyl)-3-chlorobenzonitrile
CID 70090171
3-amino-5-(4-bromo-2,3-dichlorophenyl)-1H-pyrazole-4-carbonitrile
CID 70520521
4-bromo-2,6-dichloropyridine-3-carbonitrile
CID 154809886
3,6-dibromo-2-cyanobenzenesulfonamide
CID 171007059
1-bromo-2-chloro-3-ethynyl-4-fluorobenzene
CID 122237292
2-amino-6-bromo-3-sulfanylbenzonitrile
CID 91874781
5-bromo-4-chloro-1-benzothiophene-3-carbonitrile
CID 130820869
4-bromo-3-cyano-2-iodobenzenesulfonyl chloride
CID 118850809
2-amino-6-bromo-3-methoxybenzonitrile
CID 82013372

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-2-chlorobenzonitrile?
The IUPAC name of 3,6-dibromo-2-chlorobenzonitrile (CID 169336599) is 3,6-dibromo-2-chlorobenzonitrile.
What is the SMILES notation for 3,6-dibromo-2-chlorobenzonitrile?
The canonical SMILES for 3,6-dibromo-2-chlorobenzonitrile is N#Cc1c(Br)ccc(Br)c1Cl.
What is the InChIKey of 3,6-dibromo-2-chlorobenzonitrile?
The InChIKey is FVVNGXYGYBCFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Br2ClN/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H.
What are the key properties of 3,6-dibromo-2-chlorobenzonitrile?
3,6-dibromo-2-chlorobenzonitrile has a molecular weight of 295.36 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-2-chlorobenzonitrile is sourced from PubChem (CID 169336599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).