2-[(5-bromo-2-methylphenyl)-chloromethylidene]pentanenitrile

C13H13BrClN — CID 79405963

IUPAC2-[(5-bromo-2-methylphenyl)-chloromethylidene]pentanenitrile
SMILESCCCC(C#N)=C(Cl)c1cc(Br)ccc1C
InChIInChI=1S/C13H13BrClN/c1-3-4-10(8-16)13(15)12-7-11(14)6-5-9(12)2/h5-7H,3-4H2,1-2H3
InChIKeySHSHMPRRVRRKPO-UHFFFAOYSA-N
MW298.61 g/mol
LogP5.03
Rot. Bonds3

About 2-[(5-bromo-2-methylphenyl)-chloromethylidene]pentanenitrile

2-[(5-bromo-2-methylphenyl)-chloromethylidene]pentanenitrile (PubChem CID 79405963) has the molecular formula C13H13BrClN and a molecular weight of 298.61 g/mol. Its IUPAC name is 2-[(5-bromo-2-methylphenyl)-chloromethylidene]pentanenitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-methylphenyl)-chloromethylidene]pentanenitrile
PubChem CID79405963
Molecular FormulaC13H13BrClN
Molecular Weight298.61 g/mol
Exact Mass296.99
IUPAC Name2-[(5-bromo-2-methylphenyl)-chloromethylidene]pentanenitrile
SMILESCCCC(C#N)=C(Cl)c1cc(Br)ccc1C
InChIInChI=1S/C13H13BrClN/c1-3-4-10(8-16)13(15)12-7-11(14)6-5-9(12)2/h5-7H,3-4H2,1-2H3
InChIKeySHSHMPRRVRRKPO-UHFFFAOYSA-N
XLogP5.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.61
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methylphenyl)-chloromethylidene]pentanenitrile?
The IUPAC name of 2-[(5-bromo-2-methylphenyl)-chloromethylidene]pentanenitrile (CID 79405963) is 2-[(5-bromo-2-methylphenyl)-chloromethylidene]pentanenitrile.
What is the SMILES notation for 2-[(5-bromo-2-methylphenyl)-chloromethylidene]pentanenitrile?
The canonical SMILES for 2-[(5-bromo-2-methylphenyl)-chloromethylidene]pentanenitrile is CCCC(C#N)=C(Cl)c1cc(Br)ccc1C.
What is the InChIKey of 2-[(5-bromo-2-methylphenyl)-chloromethylidene]pentanenitrile?
The InChIKey is SHSHMPRRVRRKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN/c1-3-4-10(8-16)13(15)12-7-11(14)6-5-9(12)2/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-[(5-bromo-2-methylphenyl)-chloromethylidene]pentanenitrile?
2-[(5-bromo-2-methylphenyl)-chloromethylidene]pentanenitrile has a molecular weight of 298.61 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methylphenyl)-chloromethylidene]pentanenitrile is sourced from PubChem (CID 79405963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).