3-bromo-6-chloro-5-methylpyridine-2-carbonitrile

C7H4BrClN2 — CID 86652350

IUPAC3-bromo-6-chloro-5-methylpyridine-2-carbonitrile
SMILESCc1cc(Br)c(C#N)nc1Cl
InChIInChI=1S/C7H4BrClN2/c1-4-2-5(8)6(3-10)11-7(4)9/h2H,1H3
InChIKeyKTNIOKHUGSUQRF-UHFFFAOYSA-N
MW231.48 g/mol
LogP2.68
Rot. Bonds

About 3-bromo-6-chloro-5-methylpyridine-2-carbonitrile

3-bromo-6-chloro-5-methylpyridine-2-carbonitrile (PubChem CID 86652350) has the molecular formula C7H4BrClN2 and a molecular weight of 231.48 g/mol. Its IUPAC name is 3-bromo-6-chloro-5-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name3-bromo-6-chloro-5-methylpyridine-2-carbonitrile
PubChem CID86652350
Molecular FormulaC7H4BrClN2
Molecular Weight231.48 g/mol
Exact Mass229.92
IUPAC Name3-bromo-6-chloro-5-methylpyridine-2-carbonitrile
SMILESCc1cc(Br)c(C#N)nc1Cl
InChIInChI=1S/C7H4BrClN2/c1-4-2-5(8)6(3-10)11-7(4)9/h2H,1H3
InChIKeyKTNIOKHUGSUQRF-UHFFFAOYSA-N
XLogP2.68
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.48
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-5-methylpyridine-2-carbonitrile?
The IUPAC name of 3-bromo-6-chloro-5-methylpyridine-2-carbonitrile (CID 86652350) is 3-bromo-6-chloro-5-methylpyridine-2-carbonitrile.
What is the SMILES notation for 3-bromo-6-chloro-5-methylpyridine-2-carbonitrile?
The canonical SMILES for 3-bromo-6-chloro-5-methylpyridine-2-carbonitrile is Cc1cc(Br)c(C#N)nc1Cl.
What is the InChIKey of 3-bromo-6-chloro-5-methylpyridine-2-carbonitrile?
The InChIKey is KTNIOKHUGSUQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrClN2/c1-4-2-5(8)6(3-10)11-7(4)9/h2H,1H3.
What are the key properties of 3-bromo-6-chloro-5-methylpyridine-2-carbonitrile?
3-bromo-6-chloro-5-methylpyridine-2-carbonitrile has a molecular weight of 231.48 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-chloro-5-methylpyridine-2-carbonitrile is sourced from PubChem (CID 86652350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).