ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate

C15H17N3O4 — CID 10614372

IUPACethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccncc1
InChIInChI=1S/C15H17N3O4/c1-4-22-15(19)12-9(2)17-10(3)14(18(20)21)13(12)11-5-7-16-8-6-11/h5-8,13,17H,4H2,1-3H3
InChIKeyHLKQLAKZKXQLJU-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.11
Rot. Bonds4

About ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate

ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 10614372) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID10614372
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Nameethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccncc1
InChIInChI=1S/C15H17N3O4/c1-4-22-15(19)12-9(2)17-10(3)14(18(20)21)13(12)11-5-7-16-8-6-11/h5-8,13,17H,4H2,1-3H3
InChIKeyHLKQLAKZKXQLJU-UHFFFAOYSA-N
XLogP2.11
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-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

2-methoxyethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 10544615
3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70007670
diethyl 2,6-dimethyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1049211
pyridin-4-ylmethyl (4S)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 134105925
ethyl 4-(4-fluorophenyl)-2-methyl-5-nitro-6-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 141250687
ethyl 4-(2-benzoyloxy-3-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 21291459
diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963
2-bromoethyl 2,6-dimethyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 5249959
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
tert-butyl 2,6-dimethyl-5-nitro-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate
CID 10568484
ethyl 7-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 86261358
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate (CID 10614372) is ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccncc1.
What is the InChIKey of ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is HLKQLAKZKXQLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-4-22-15(19)12-9(2)17-10(3)14(18(20)21)13(12)11-5-7-16-8-6-11/h5-8,13,17H,4H2,1-3H3.
What are the key properties of ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate?
ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethyl-5-nitro-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10614372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).