methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate

C15H16N2O4 — CID 90988130

IUPACmethyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C([N+](=O)[O-])C1c1ccccc1
InChIInChI=1S/C15H16N2O4/c1-9-12(15(18)21-3)13(11-7-5-4-6-8-11)14(17(19)20)10(2)16-9/h4-8,13-14H,1-3H3
InChIKeyGONHSCDBKRLBBE-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.34
Rot. Bonds3

About methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate

methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 90988130) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate
PubChem CID90988130
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Namemethyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C([N+](=O)[O-])C1c1ccccc1
InChIInChI=1S/C15H16N2O4/c1-9-12(15(18)21-3)13(11-7-5-4-6-8-11)14(17(19)20)10(2)16-9/h4-8,13-14H,1-3H3
InChIKeyGONHSCDBKRLBBE-UHFFFAOYSA-N
XLogP2.34
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.34
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'}

Analyze methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 123923971
4-(furan-2-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid
CID 54292899
2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54449181
2-acetylsulfanylethyl 2,6-dimethyl-4-(3-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54462190
5-O-methyl 3-O-(113C)methyl 2-methyl-6-(113C)methyl-4-(2-nitrophenyl)-(2,3,4,5,6-13C5)3,4-dihydropyridine-3,5-dicarboxylate
CID 123354601
2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54175361
(4S)-2-methyl-3-nitro-4-phenyl-3,4-dihydroindeno[1,2-b]pyridin-5-one
CID 7700112
4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid
CID 54235075
methyl 2-amino-3-cyano-5-nitro-4,6-diphenylcyclohexene-1-carboxylate
CID 12063214
methyl 4-(2-chlorophenyl)-2,3,6-trimethyl-3,4-dihydropyridine-5-carboxylate
CID 54563336
dimethyl (4R)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6925959
4,5-bis(4-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine
CID 54249071

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate (CID 90988130) is methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate is COC(=O)C1=C(C)N=C(C)C([N+](=O)[O-])C1c1ccccc1.
What is the InChIKey of methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is GONHSCDBKRLBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-9-12(15(18)21-3)13(11-7-5-4-6-8-11)14(17(19)20)10(2)16-9/h4-8,13-14H,1-3H3.
What are the key properties of methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate?
methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 90988130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).