5-bromo-3-chloro-2-(4-methylpentyl)benzonitrile

C13H15BrClN — CID 118218600

IUPAC5-bromo-3-chloro-2-(4-methylpentyl)benzonitrile
SMILESCC(C)CCCc1c(Cl)cc(Br)cc1C#N
InChIInChI=1S/C13H15BrClN/c1-9(2)4-3-5-12-10(8-16)6-11(14)7-13(12)15/h6-7,9H,3-5H2,1-2H3
InChIKeyVSKNYXGDNOTYOZ-UHFFFAOYSA-N
MW300.63 g/mol
LogP4.95
Rot. Bonds4

About 5-bromo-3-chloro-2-(4-methylpentyl)benzonitrile

5-bromo-3-chloro-2-(4-methylpentyl)benzonitrile (PubChem CID 118218600) has the molecular formula C13H15BrClN and a molecular weight of 300.63 g/mol. Its IUPAC name is 5-bromo-3-chloro-2-(4-methylpentyl)benzonitrile.

Molecular Properties

Compound Name5-bromo-3-chloro-2-(4-methylpentyl)benzonitrile
PubChem CID118218600
Molecular FormulaC13H15BrClN
Molecular Weight300.63 g/mol
Exact Mass299.01
IUPAC Name5-bromo-3-chloro-2-(4-methylpentyl)benzonitrile
SMILESCC(C)CCCc1c(Cl)cc(Br)cc1C#N
InChIInChI=1S/C13H15BrClN/c1-9(2)4-3-5-12-10(8-16)6-11(14)7-13(12)15/h6-7,9H,3-5H2,1-2H3
InChIKeyVSKNYXGDNOTYOZ-UHFFFAOYSA-N
XLogP4.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.63
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-2-(4-methylpentyl)benzonitrile?
The IUPAC name of 5-bromo-3-chloro-2-(4-methylpentyl)benzonitrile (CID 118218600) is 5-bromo-3-chloro-2-(4-methylpentyl)benzonitrile.
What is the SMILES notation for 5-bromo-3-chloro-2-(4-methylpentyl)benzonitrile?
The canonical SMILES for 5-bromo-3-chloro-2-(4-methylpentyl)benzonitrile is CC(C)CCCc1c(Cl)cc(Br)cc1C#N.
What is the InChIKey of 5-bromo-3-chloro-2-(4-methylpentyl)benzonitrile?
The InChIKey is VSKNYXGDNOTYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN/c1-9(2)4-3-5-12-10(8-16)6-11(14)7-13(12)15/h6-7,9H,3-5H2,1-2H3.
What are the key properties of 5-bromo-3-chloro-2-(4-methylpentyl)benzonitrile?
5-bromo-3-chloro-2-(4-methylpentyl)benzonitrile has a molecular weight of 300.63 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-2-(4-methylpentyl)benzonitrile is sourced from PubChem (CID 118218600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).