1-methyl-5-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine

C13H16N2O2 — CID 59441907

IUPAC1-methyl-5-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine
SMILESCc1cc(C2=CCCN(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O2/c1-10-8-11(5-6-13(10)15(16)17)12-4-3-7-14(2)9-12/h4-6,8H,3,7,9H2,1-2H3
InChIKeyJQPDWLOEJPKJDW-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.62
Rot. Bonds2

About 1-methyl-5-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine

1-methyl-5-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine (PubChem CID 59441907) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-methyl-5-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-methyl-5-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine
PubChem CID59441907
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-methyl-5-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine
SMILESCc1cc(C2=CCCN(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O2/c1-10-8-11(5-6-13(10)15(16)17)12-4-3-7-14(2)9-12/h4-6,8H,3,7,9H2,1-2H3
InChIKeyJQPDWLOEJPKJDW-UHFFFAOYSA-N
XLogP2.62
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.62
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 1-methyl-5-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-methyl-5-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine (CID 59441907) is 1-methyl-5-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-methyl-5-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-methyl-5-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine is Cc1cc(C2=CCCN(C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-5-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine?
The InChIKey is JQPDWLOEJPKJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10-8-11(5-6-13(10)15(16)17)12-4-3-7-14(2)9-12/h4-6,8H,3,7,9H2,1-2H3.
What are the key properties of 1-methyl-5-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine?
1-methyl-5-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine has a molecular weight of 232.28 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 59441907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).