2-(3-bromo-4-methyl-2-pyridinyl)-3-chloropropanenitrile

C9H8BrClN2 — CID 106878835

IUPAC2-(3-bromo-4-methyl-2-pyridinyl)-3-chloropropanenitrile
SMILESCc1ccnc(C(C#N)CCl)c1Br
InChIInChI=1S/C9H8BrClN2/c1-6-2-3-13-9(8(6)10)7(4-11)5-12/h2-3,7H,4H2,1H3
InChIKeyGSMHQGNSPXHMAT-UHFFFAOYSA-N
MW259.53 g/mol
LogP3.00
Rot. Bonds2

About 2-(3-bromo-4-methyl-2-pyridinyl)-3-chloropropanenitrile

2-(3-bromo-4-methyl-2-pyridinyl)-3-chloropropanenitrile (PubChem CID 106878835) has the molecular formula C9H8BrClN2 and a molecular weight of 259.53 g/mol. Its IUPAC name is 2-(3-bromo-4-methyl-2-pyridinyl)-3-chloropropanenitrile.

Molecular Properties

Compound Name2-(3-bromo-4-methyl-2-pyridinyl)-3-chloropropanenitrile
PubChem CID106878835
Molecular FormulaC9H8BrClN2
Molecular Weight259.53 g/mol
Exact Mass257.96
IUPAC Name2-(3-bromo-4-methyl-2-pyridinyl)-3-chloropropanenitrile
SMILESCc1ccnc(C(C#N)CCl)c1Br
InChIInChI=1S/C9H8BrClN2/c1-6-2-3-13-9(8(6)10)7(4-11)5-12/h2-3,7H,4H2,1H3
InChIKeyGSMHQGNSPXHMAT-UHFFFAOYSA-N
XLogP3.00
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.53
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methyl-2-pyridinyl)-3-chloropropanenitrile?
The IUPAC name of 2-(3-bromo-4-methyl-2-pyridinyl)-3-chloropropanenitrile (CID 106878835) is 2-(3-bromo-4-methyl-2-pyridinyl)-3-chloropropanenitrile.
What is the SMILES notation for 2-(3-bromo-4-methyl-2-pyridinyl)-3-chloropropanenitrile?
The canonical SMILES for 2-(3-bromo-4-methyl-2-pyridinyl)-3-chloropropanenitrile is Cc1ccnc(C(C#N)CCl)c1Br.
What is the InChIKey of 2-(3-bromo-4-methyl-2-pyridinyl)-3-chloropropanenitrile?
The InChIKey is GSMHQGNSPXHMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClN2/c1-6-2-3-13-9(8(6)10)7(4-11)5-12/h2-3,7H,4H2,1H3.
What are the key properties of 2-(3-bromo-4-methyl-2-pyridinyl)-3-chloropropanenitrile?
2-(3-bromo-4-methyl-2-pyridinyl)-3-chloropropanenitrile has a molecular weight of 259.53 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methyl-2-pyridinyl)-3-chloropropanenitrile is sourced from PubChem (CID 106878835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).