methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate

C22H17N5O6 — CID 135398435

IUPACmethyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H17N5O6/c1-13-18(21(28)33-2)19(14-3-7-16(8-4-14)26(29)30)22(11-23,12-24)20(25-13)15-5-9-17(10-6-15)27(31)32/h3-10,19-20,25H,1-2H3
InChIKeyZGRPGKRQDOGKQR-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.41
Rot. Bonds5

About methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate

methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 135398435) has the molecular formula C22H17N5O6 and a molecular weight of 447.41 g/mol. Its IUPAC name is methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID135398435
Molecular FormulaC22H17N5O6
Molecular Weight447.41 g/mol
Exact Mass447.12
IUPAC Namemethyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H17N5O6/c1-13-18(21(28)33-2)19(14-3-7-16(8-4-14)26(29)30)22(11-23,12-24)20(25-13)15-5-9-17(10-6-15)27(31)32/h3-10,19-20,25H,1-2H3
InChIKeyZGRPGKRQDOGKQR-UHFFFAOYSA-N
XLogP3.41
TPSA172.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 12990334
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
methyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate
CID 102125203
methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 22725211
methyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359670
methyl (5R)-7-methyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 1181166
2,5-bis(4-nitrophenyl)pyrrolidine-3,3,4,4-tetracarbonitrile
CID 15317678
methyl (4R)-6-ethyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652594
methyl 2-amino-4-methyl-6-(4-nitrophenyl)-6H-1,3-thiazine-5-carboxylate
CID 46931897
5-O-methyl 3-O-(2-methylpropyl) 3-cyano-6-methyl-4-(3-nitrophenyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 14154002
methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 997917
methyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1118850

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate (CID 135398435) is methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate is COC(=O)C1=C(C)NC(c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is ZGRPGKRQDOGKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O6/c1-13-18(21(28)33-2)19(14-3-7-16(8-4-14)26(29)30)22(11-23,12-24)20(25-13)15-5-9-17(10-6-15)27(31)32/h3-10,19-20,25H,1-2H3.
What are the key properties of methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate?
methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 447.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 135398435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).