methyl 6-methyl-1-(4-methylphenyl)-2-(nitromethyl)-3,4-dihydro-2H-pyridine-5-carboxylate

C16H20N2O4 — CID 102368017

IUPACmethyl 6-methyl-1-(4-methylphenyl)-2-(nitromethyl)-3,4-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(C[N+](=O)[O-])CC1
InChIInChI=1S/C16H20N2O4/c1-11-4-6-13(7-5-11)18-12(2)15(16(19)22-3)9-8-14(18)10-17(20)21/h4-7,14H,8-10H2,1-3H3
InChIKeyAKOMNEAHIWXFBT-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.69
Rot. Bonds4

About methyl 6-methyl-1-(4-methylphenyl)-2-(nitromethyl)-3,4-dihydro-2H-pyridine-5-carboxylate

methyl 6-methyl-1-(4-methylphenyl)-2-(nitromethyl)-3,4-dihydro-2H-pyridine-5-carboxylate (PubChem CID 102368017) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl 6-methyl-1-(4-methylphenyl)-2-(nitromethyl)-3,4-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-1-(4-methylphenyl)-2-(nitromethyl)-3,4-dihydro-2H-pyridine-5-carboxylate
PubChem CID102368017
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl 6-methyl-1-(4-methylphenyl)-2-(nitromethyl)-3,4-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(C[N+](=O)[O-])CC1
InChIInChI=1S/C16H20N2O4/c1-11-4-6-13(7-5-11)18-12(2)15(16(19)22-3)9-8-14(18)10-17(20)21/h4-7,14H,8-10H2,1-3H3
InChIKeyAKOMNEAHIWXFBT-UHFFFAOYSA-N
XLogP2.69
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 6-methyl-1-(4-methylphenyl)-2-(nitromethyl)-3,4-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of methyl 6-methyl-1-(4-methylphenyl)-2-(nitromethyl)-3,4-dihydro-2H-pyridine-5-carboxylate (CID 102368017) is methyl 6-methyl-1-(4-methylphenyl)-2-(nitromethyl)-3,4-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-1-(4-methylphenyl)-2-(nitromethyl)-3,4-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-1-(4-methylphenyl)-2-(nitromethyl)-3,4-dihydro-2H-pyridine-5-carboxylate is COC(=O)C1=C(C)N(c2ccc(C)cc2)C(C[N+](=O)[O-])CC1.
What is the InChIKey of methyl 6-methyl-1-(4-methylphenyl)-2-(nitromethyl)-3,4-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is AKOMNEAHIWXFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-11-4-6-13(7-5-11)18-12(2)15(16(19)22-3)9-8-14(18)10-17(20)21/h4-7,14H,8-10H2,1-3H3.
What are the key properties of methyl 6-methyl-1-(4-methylphenyl)-2-(nitromethyl)-3,4-dihydro-2H-pyridine-5-carboxylate?
methyl 6-methyl-1-(4-methylphenyl)-2-(nitromethyl)-3,4-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-1-(4-methylphenyl)-2-(nitromethyl)-3,4-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 102368017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).