5-nitro-2-propan-2-yl-2,3-dihydropyridine

C8H12N2O2 — CID 123520274

IUPAC5-nitro-2-propan-2-yl-2,3-dihydropyridine
SMILESCC(C)C1CC=C([N+](=O)[O-])C=N1
InChIInChI=1S/C8H12N2O2/c1-6(2)8-4-3-7(5-9-8)10(11)12/h3,5-6,8H,4H2,1-2H3
InChIKeyOAIQPSOPJFOGSU-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.65
Rot. Bonds2

About 5-nitro-2-propan-2-yl-2,3-dihydropyridine

5-nitro-2-propan-2-yl-2,3-dihydropyridine (PubChem CID 123520274) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 5-nitro-2-propan-2-yl-2,3-dihydropyridine.

Molecular Properties

Compound Name5-nitro-2-propan-2-yl-2,3-dihydropyridine
PubChem CID123520274
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name5-nitro-2-propan-2-yl-2,3-dihydropyridine
SMILESCC(C)C1CC=C([N+](=O)[O-])C=N1
InChIInChI=1S/C8H12N2O2/c1-6(2)8-4-3-7(5-9-8)10(11)12/h3,5-6,8H,4H2,1-2H3
InChIKeyOAIQPSOPJFOGSU-UHFFFAOYSA-N
XLogP1.65
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.65
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-propan-2-yl-2,3-dihydropyridine?
The IUPAC name of 5-nitro-2-propan-2-yl-2,3-dihydropyridine (CID 123520274) is 5-nitro-2-propan-2-yl-2,3-dihydropyridine.
What is the SMILES notation for 5-nitro-2-propan-2-yl-2,3-dihydropyridine?
The canonical SMILES for 5-nitro-2-propan-2-yl-2,3-dihydropyridine is CC(C)C1CC=C([N+](=O)[O-])C=N1.
What is the InChIKey of 5-nitro-2-propan-2-yl-2,3-dihydropyridine?
The InChIKey is OAIQPSOPJFOGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6(2)8-4-3-7(5-9-8)10(11)12/h3,5-6,8H,4H2,1-2H3.
What are the key properties of 5-nitro-2-propan-2-yl-2,3-dihydropyridine?
5-nitro-2-propan-2-yl-2,3-dihydropyridine has a molecular weight of 168.20 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-propan-2-yl-2,3-dihydropyridine is sourced from PubChem (CID 123520274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).