5-bromo-1,4-dihydropyridine-3-carbonitrile

C6H5BrN2 — CID 167440105

IUPAC5-bromo-1,4-dihydropyridine-3-carbonitrile
SMILESN#CC1=CNC=C(Br)C1
InChIInChI=1S/C6H5BrN2/c7-6-1-5(2-8)3-9-4-6/h3-4,9H,1H2
InChIKeyHUXIJJOLZHTSNA-UHFFFAOYSA-N
MW185.02 g/mol
LogP1.62
Rot. Bonds

About 5-bromo-1,4-dihydropyridine-3-carbonitrile

5-bromo-1,4-dihydropyridine-3-carbonitrile (PubChem CID 167440105) has the molecular formula C6H5BrN2 and a molecular weight of 185.02 g/mol. Its IUPAC name is 5-bromo-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-1,4-dihydropyridine-3-carbonitrile
PubChem CID167440105
Molecular FormulaC6H5BrN2
Molecular Weight185.02 g/mol
Exact Mass183.96
IUPAC Name5-bromo-1,4-dihydropyridine-3-carbonitrile
SMILESN#CC1=CNC=C(Br)C1
InChIInChI=1S/C6H5BrN2/c7-6-1-5(2-8)3-9-4-6/h3-4,9H,1H2
InChIKeyHUXIJJOLZHTSNA-UHFFFAOYSA-N
XLogP1.62
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.02
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-bromo-1,4-dihydropyridine-3-carbonitrile (CID 167440105) is 5-bromo-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-bromo-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-bromo-1,4-dihydropyridine-3-carbonitrile is N#CC1=CNC=C(Br)C1.
What is the InChIKey of 5-bromo-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is HUXIJJOLZHTSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2/c7-6-1-5(2-8)3-9-4-6/h3-4,9H,1H2.
What are the key properties of 5-bromo-1,4-dihydropyridine-3-carbonitrile?
5-bromo-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 185.02 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 167440105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).