methyl 6-methyl-2,4-bis(2-nitrophenyl)-1,2,3,4-tetrahydropyridine-5-carboxylate

C20H19N3O6 — CID 14833444

IUPACmethyl 6-methyl-2,4-bis(2-nitrophenyl)-1,2,3,4-tetrahydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2ccccc2[N+](=O)[O-])CC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O6/c1-12-19(20(24)29-2)15(13-7-3-5-9-17(13)22(25)26)11-16(21-12)14-8-4-6-10-18(14)23(27)28/h3-10,15-16,21H,11H2,1-2H3
InChIKeyNLIOGWLEBCKZHC-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.77
Rot. Bonds5

About methyl 6-methyl-2,4-bis(2-nitrophenyl)-1,2,3,4-tetrahydropyridine-5-carboxylate

methyl 6-methyl-2,4-bis(2-nitrophenyl)-1,2,3,4-tetrahydropyridine-5-carboxylate (PubChem CID 14833444) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is methyl 6-methyl-2,4-bis(2-nitrophenyl)-1,2,3,4-tetrahydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2,4-bis(2-nitrophenyl)-1,2,3,4-tetrahydropyridine-5-carboxylate
PubChem CID14833444
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Namemethyl 6-methyl-2,4-bis(2-nitrophenyl)-1,2,3,4-tetrahydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2ccccc2[N+](=O)[O-])CC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O6/c1-12-19(20(24)29-2)15(13-7-3-5-9-17(13)22(25)26)11-16(21-12)14-8-4-6-10-18(14)23(27)28/h3-10,15-16,21H,11H2,1-2H3
InChIKeyNLIOGWLEBCKZHC-UHFFFAOYSA-N
XLogP3.77
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2,4-bis(2-nitrophenyl)-1,2,3,4-tetrahydropyridine-5-carboxylate?
The IUPAC name of methyl 6-methyl-2,4-bis(2-nitrophenyl)-1,2,3,4-tetrahydropyridine-5-carboxylate (CID 14833444) is methyl 6-methyl-2,4-bis(2-nitrophenyl)-1,2,3,4-tetrahydropyridine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-2,4-bis(2-nitrophenyl)-1,2,3,4-tetrahydropyridine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-2,4-bis(2-nitrophenyl)-1,2,3,4-tetrahydropyridine-5-carboxylate is COC(=O)C1=C(C)NC(c2ccccc2[N+](=O)[O-])CC1c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 6-methyl-2,4-bis(2-nitrophenyl)-1,2,3,4-tetrahydropyridine-5-carboxylate?
The InChIKey is NLIOGWLEBCKZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-12-19(20(24)29-2)15(13-7-3-5-9-17(13)22(25)26)11-16(21-12)14-8-4-6-10-18(14)23(27)28/h3-10,15-16,21H,11H2,1-2H3.
What are the key properties of methyl 6-methyl-2,4-bis(2-nitrophenyl)-1,2,3,4-tetrahydropyridine-5-carboxylate?
methyl 6-methyl-2,4-bis(2-nitrophenyl)-1,2,3,4-tetrahydropyridine-5-carboxylate has a molecular weight of 397.39 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2,4-bis(2-nitrophenyl)-1,2,3,4-tetrahydropyridine-5-carboxylate is sourced from PubChem (CID 14833444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).