3-bromo-2,3-dihydropyridine-5-carbonitrile

C6H5BrN2 — CID 123245606

IUPAC3-bromo-2,3-dihydropyridine-5-carbonitrile
SMILESN#CC1=CC(Br)CN=C1
InChIInChI=1S/C6H5BrN2/c7-6-1-5(2-8)3-9-4-6/h1,3,6H,4H2
InChIKeyXHELIGNNQQETKP-UHFFFAOYSA-N
MW185.02 g/mol
LogP1.28
Rot. Bonds

About 3-bromo-2,3-dihydropyridine-5-carbonitrile

3-bromo-2,3-dihydropyridine-5-carbonitrile (PubChem CID 123245606) has the molecular formula C6H5BrN2 and a molecular weight of 185.02 g/mol. Its IUPAC name is 3-bromo-2,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name3-bromo-2,3-dihydropyridine-5-carbonitrile
PubChem CID123245606
Molecular FormulaC6H5BrN2
Molecular Weight185.02 g/mol
Exact Mass183.96
IUPAC Name3-bromo-2,3-dihydropyridine-5-carbonitrile
SMILESN#CC1=CC(Br)CN=C1
InChIInChI=1S/C6H5BrN2/c7-6-1-5(2-8)3-9-4-6/h1,3,6H,4H2
InChIKeyXHELIGNNQQETKP-UHFFFAOYSA-N
XLogP1.28
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.02
LogP ≤ 51.28
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-2,3-dihydropyridine-5-carbonitrile?
The IUPAC name of 3-bromo-2,3-dihydropyridine-5-carbonitrile (CID 123245606) is 3-bromo-2,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 3-bromo-2,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for 3-bromo-2,3-dihydropyridine-5-carbonitrile is N#CC1=CC(Br)CN=C1.
What is the InChIKey of 3-bromo-2,3-dihydropyridine-5-carbonitrile?
The InChIKey is XHELIGNNQQETKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2/c7-6-1-5(2-8)3-9-4-6/h1,3,6H,4H2.
What are the key properties of 3-bromo-2,3-dihydropyridine-5-carbonitrile?
3-bromo-2,3-dihydropyridine-5-carbonitrile has a molecular weight of 185.02 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 123245606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).