3,6-dimethyl-5-nitro-3,4-dihydropyridine

C7H10N2O2 — CID 159548374

IUPAC3,6-dimethyl-5-nitro-3,4-dihydropyridine
SMILESCC1=C([N+](=O)[O-])CC(C)C=N1
InChIInChI=1S/C7H10N2O2/c1-5-3-7(9(10)11)6(2)8-4-5/h4-5H,3H2,1-2H3
InChIKeyMFBSXTPWHYWIPM-UHFFFAOYSA-N
MW154.17 g/mol
LogP1.61
Rot. Bonds1

About 3,6-dimethyl-5-nitro-3,4-dihydropyridine

3,6-dimethyl-5-nitro-3,4-dihydropyridine (PubChem CID 159548374) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 3,6-dimethyl-5-nitro-3,4-dihydropyridine.

Molecular Properties

Compound Name3,6-dimethyl-5-nitro-3,4-dihydropyridine
PubChem CID159548374
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name3,6-dimethyl-5-nitro-3,4-dihydropyridine
SMILESCC1=C([N+](=O)[O-])CC(C)C=N1
InChIInChI=1S/C7H10N2O2/c1-5-3-7(9(10)11)6(2)8-4-5/h4-5H,3H2,1-2H3
InChIKeyMFBSXTPWHYWIPM-UHFFFAOYSA-N
XLogP1.61
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 51.61
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 3,6-dimethyl-5-nitro-3,4-dihydropyridine 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 3,6-dimethyl-5-nitro-3,4-dihydropyridine?
The IUPAC name of 3,6-dimethyl-5-nitro-3,4-dihydropyridine (CID 159548374) is 3,6-dimethyl-5-nitro-3,4-dihydropyridine.
What is the SMILES notation for 3,6-dimethyl-5-nitro-3,4-dihydropyridine?
The canonical SMILES for 3,6-dimethyl-5-nitro-3,4-dihydropyridine is CC1=C([N+](=O)[O-])CC(C)C=N1.
What is the InChIKey of 3,6-dimethyl-5-nitro-3,4-dihydropyridine?
The InChIKey is MFBSXTPWHYWIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-5-3-7(9(10)11)6(2)8-4-5/h4-5H,3H2,1-2H3.
What are the key properties of 3,6-dimethyl-5-nitro-3,4-dihydropyridine?
3,6-dimethyl-5-nitro-3,4-dihydropyridine has a molecular weight of 154.17 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-5-nitro-3,4-dihydropyridine is sourced from PubChem (CID 159548374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).