4-bromo-3-methyl-5-(2-nitroethenyl)pyridine

C8H7BrN2O2 — CID 131865933

IUPAC4-bromo-3-methyl-5-(2-nitroethenyl)pyridine
SMILESCc1cncc(C=C[N+](=O)[O-])c1Br
InChIInChI=1S/C8H7BrN2O2/c1-6-4-10-5-7(8(6)9)2-3-11(12)13/h2-5H,1H3
InChIKeyJJROJYWHYYOXQV-UHFFFAOYSA-N
MW243.06 g/mol
LogP2.40
Rot. Bonds2

About 4-bromo-3-methyl-5-(2-nitroethenyl)pyridine

4-bromo-3-methyl-5-(2-nitroethenyl)pyridine (PubChem CID 131865933) has the molecular formula C8H7BrN2O2 and a molecular weight of 243.06 g/mol. Its IUPAC name is 4-bromo-3-methyl-5-(2-nitroethenyl)pyridine.

Molecular Properties

Compound Name4-bromo-3-methyl-5-(2-nitroethenyl)pyridine
PubChem CID131865933
Molecular FormulaC8H7BrN2O2
Molecular Weight243.06 g/mol
Exact Mass241.97
IUPAC Name4-bromo-3-methyl-5-(2-nitroethenyl)pyridine
SMILESCc1cncc(C=C[N+](=O)[O-])c1Br
InChIInChI=1S/C8H7BrN2O2/c1-6-4-10-5-7(8(6)9)2-3-11(12)13/h2-5H,1H3
InChIKeyJJROJYWHYYOXQV-UHFFFAOYSA-N
XLogP2.40
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-3-methyl-5-(2-nitroethenyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-5-(2-nitroethenyl)pyridine?
The IUPAC name of 4-bromo-3-methyl-5-(2-nitroethenyl)pyridine (CID 131865933) is 4-bromo-3-methyl-5-(2-nitroethenyl)pyridine.
What is the SMILES notation for 4-bromo-3-methyl-5-(2-nitroethenyl)pyridine?
The canonical SMILES for 4-bromo-3-methyl-5-(2-nitroethenyl)pyridine is Cc1cncc(C=C[N+](=O)[O-])c1Br.
What is the InChIKey of 4-bromo-3-methyl-5-(2-nitroethenyl)pyridine?
The InChIKey is JJROJYWHYYOXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O2/c1-6-4-10-5-7(8(6)9)2-3-11(12)13/h2-5H,1H3.
What are the key properties of 4-bromo-3-methyl-5-(2-nitroethenyl)pyridine?
4-bromo-3-methyl-5-(2-nitroethenyl)pyridine has a molecular weight of 243.06 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-5-(2-nitroethenyl)pyridine is sourced from PubChem (CID 131865933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).