propyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate

C17H18ClN3O6 — CID 54120581

IUPACpropyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)N=C(C)C([N+](=O)[O-])C1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H18ClN3O6/c1-4-7-27-17(22)14-9(2)19-10(3)16(21(25)26)15(14)12-8-11(20(23)24)5-6-13(12)18/h5-6,8,15-16H,4,7H2,1-3H3
InChIKeyNNKLHKVDNHGANY-UHFFFAOYSA-N
MW395.80 g/mol
LogP3.68
Rot. Bonds6

About propyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate

propyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate (PubChem CID 54120581) has the molecular formula C17H18ClN3O6 and a molecular weight of 395.80 g/mol. Its IUPAC name is propyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namepropyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
PubChem CID54120581
Molecular FormulaC17H18ClN3O6
Molecular Weight395.80 g/mol
Exact Mass395.09
IUPAC Namepropyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)N=C(C)C([N+](=O)[O-])C1c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H18ClN3O6/c1-4-7-27-17(22)14-9(2)19-10(3)16(21(25)26)15(14)12-8-11(20(23)24)5-6-13(12)18/h5-6,8,15-16H,4,7H2,1-3H3
InChIKeyNNKLHKVDNHGANY-UHFFFAOYSA-N
XLogP3.68
TPSA124.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.80
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-3-nitro-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

2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54449181
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54175361
2-acetylsulfanylethyl 2,6-dimethyl-4-(3-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54462190
dimethyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13018974
propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate
CID 4504807
propyl 4-(2-chloro-5-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3138034
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298
2-phenylethyl (4S)-4-(2-chloro-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1269148
propyl 4-chloro-2-ethyl-3-nitrobenzoate
CID 70403115
methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 90988130
ethyl (4R)-4-(2-chloro-5-nitrophenyl)-2-methyl-4,11-dihydro-1H-pyrido[2,3-b][1,5]benzodiazepine-3-carboxylate
CID 132530564

Frequently Asked Questions

What is the IUPAC name of propyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of propyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate (CID 54120581) is propyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for propyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for propyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate is CCCOC(=O)C1=C(C)N=C(C)C([N+](=O)[O-])C1c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of propyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate?
The InChIKey is NNKLHKVDNHGANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O6/c1-4-7-27-17(22)14-9(2)19-10(3)16(21(25)26)15(14)12-8-11(20(23)24)5-6-13(12)18/h5-6,8,15-16H,4,7H2,1-3H3.
What are the key properties of propyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate?
propyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate has a molecular weight of 395.80 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 54120581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).