6-bromo-3-methyl-2,3-dihydropyridine-2-carbonitrile

C7H7BrN2 — CID 138718105

IUPAC6-bromo-3-methyl-2,3-dihydropyridine-2-carbonitrile
SMILESCC1C=CC(Br)=NC1C#N
InChIInChI=1S/C7H7BrN2/c1-5-2-3-7(8)10-6(5)4-9/h2-3,5-6H,1H3
InChIKeyNEJANZXAPXJOAT-UHFFFAOYSA-N
MW199.05 g/mol
LogP1.88
Rot. Bonds

About 6-bromo-3-methyl-2,3-dihydropyridine-2-carbonitrile

6-bromo-3-methyl-2,3-dihydropyridine-2-carbonitrile (PubChem CID 138718105) has the molecular formula C7H7BrN2 and a molecular weight of 199.05 g/mol. Its IUPAC name is 6-bromo-3-methyl-2,3-dihydropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-bromo-3-methyl-2,3-dihydropyridine-2-carbonitrile
PubChem CID138718105
Molecular FormulaC7H7BrN2
Molecular Weight199.05 g/mol
Exact Mass197.98
IUPAC Name6-bromo-3-methyl-2,3-dihydropyridine-2-carbonitrile
SMILESCC1C=CC(Br)=NC1C#N
InChIInChI=1S/C7H7BrN2/c1-5-2-3-7(8)10-6(5)4-9/h2-3,5-6H,1H3
InChIKeyNEJANZXAPXJOAT-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-2,3-dihydropyridine-2-carbonitrile?
The IUPAC name of 6-bromo-3-methyl-2,3-dihydropyridine-2-carbonitrile (CID 138718105) is 6-bromo-3-methyl-2,3-dihydropyridine-2-carbonitrile.
What is the SMILES notation for 6-bromo-3-methyl-2,3-dihydropyridine-2-carbonitrile?
The canonical SMILES for 6-bromo-3-methyl-2,3-dihydropyridine-2-carbonitrile is CC1C=CC(Br)=NC1C#N.
What is the InChIKey of 6-bromo-3-methyl-2,3-dihydropyridine-2-carbonitrile?
The InChIKey is NEJANZXAPXJOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2/c1-5-2-3-7(8)10-6(5)4-9/h2-3,5-6H,1H3.
What are the key properties of 6-bromo-3-methyl-2,3-dihydropyridine-2-carbonitrile?
6-bromo-3-methyl-2,3-dihydropyridine-2-carbonitrile has a molecular weight of 199.05 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-2,3-dihydropyridine-2-carbonitrile is sourced from PubChem (CID 138718105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).