3-bromo-3-methyl-4H-pyridine-2-carbonitrile

C7H7BrN2 — CID 146539413

IUPAC3-bromo-3-methyl-4H-pyridine-2-carbonitrile
SMILESCC1(Br)CC=CN=C1C#N
InChIInChI=1S/C7H7BrN2/c1-7(8)3-2-4-10-6(7)5-9/h2,4H,3H2,1H3
InChIKeyYDLNMCKZGDLAAZ-UHFFFAOYSA-N
MW199.05 g/mol
LogP2.02
Rot. Bonds

About 3-bromo-3-methyl-4H-pyridine-2-carbonitrile

3-bromo-3-methyl-4H-pyridine-2-carbonitrile (PubChem CID 146539413) has the molecular formula C7H7BrN2 and a molecular weight of 199.05 g/mol. Its IUPAC name is 3-bromo-3-methyl-4H-pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-bromo-3-methyl-4H-pyridine-2-carbonitrile
PubChem CID146539413
Molecular FormulaC7H7BrN2
Molecular Weight199.05 g/mol
Exact Mass197.98
IUPAC Name3-bromo-3-methyl-4H-pyridine-2-carbonitrile
SMILESCC1(Br)CC=CN=C1C#N
InChIInChI=1S/C7H7BrN2/c1-7(8)3-2-4-10-6(7)5-9/h2,4H,3H2,1H3
InChIKeyYDLNMCKZGDLAAZ-UHFFFAOYSA-N
XLogP2.02
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.05
LogP ≤ 52.02
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 3-bromo-3-methyl-4H-pyridine-2-carbonitrile?
The IUPAC name of 3-bromo-3-methyl-4H-pyridine-2-carbonitrile (CID 146539413) is 3-bromo-3-methyl-4H-pyridine-2-carbonitrile.
What is the SMILES notation for 3-bromo-3-methyl-4H-pyridine-2-carbonitrile?
The canonical SMILES for 3-bromo-3-methyl-4H-pyridine-2-carbonitrile is CC1(Br)CC=CN=C1C#N.
What is the InChIKey of 3-bromo-3-methyl-4H-pyridine-2-carbonitrile?
The InChIKey is YDLNMCKZGDLAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2/c1-7(8)3-2-4-10-6(7)5-9/h2,4H,3H2,1H3.
What are the key properties of 3-bromo-3-methyl-4H-pyridine-2-carbonitrile?
3-bromo-3-methyl-4H-pyridine-2-carbonitrile has a molecular weight of 199.05 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-methyl-4H-pyridine-2-carbonitrile is sourced from PubChem (CID 146539413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).