methyl 2-amino-3-cyano-5-nitro-4,6-diphenylcyclohexene-1-carboxylate

C21H19N3O4 — CID 12063214

IUPACmethyl 2-amino-3-cyano-5-nitro-4,6-diphenylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(N)C(C#N)C(c2ccccc2)C([N+](=O)[O-])C1c1ccccc1
InChIInChI=1S/C21H19N3O4/c1-28-21(25)18-17(14-10-6-3-7-11-14)20(24(26)27)16(15(12-22)19(18)23)13-8-4-2-5-9-13/h2-11,15-17,20H,23H2,1H3
InChIKeyVKLGOHMSUBMOSA-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.74
Rot. Bonds4

About methyl 2-amino-3-cyano-5-nitro-4,6-diphenylcyclohexene-1-carboxylate

methyl 2-amino-3-cyano-5-nitro-4,6-diphenylcyclohexene-1-carboxylate (PubChem CID 12063214) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl 2-amino-3-cyano-5-nitro-4,6-diphenylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-3-cyano-5-nitro-4,6-diphenylcyclohexene-1-carboxylate
PubChem CID12063214
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Namemethyl 2-amino-3-cyano-5-nitro-4,6-diphenylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(N)C(C#N)C(c2ccccc2)C([N+](=O)[O-])C1c1ccccc1
InChIInChI=1S/C21H19N3O4/c1-28-21(25)18-17(14-10-6-3-7-11-14)20(24(26)27)16(15(12-22)19(18)23)13-8-4-2-5-9-13/h2-11,15-17,20H,23H2,1H3
InChIKeyVKLGOHMSUBMOSA-UHFFFAOYSA-N
XLogP2.74
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.74
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'}

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Related Compounds

methyl 2-amino-3-cyano-5-nitro-4,6-bis(4-nitrophenyl)cyclohexene-1-carboxylate
CID 102427797
methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 90988130
methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 12990334
methyl 3-cyano-2-imino-6-(2-methoxy-2-oxoethyl)-4-phenyl-3,4-dihydropyran-5-carboxylate
CID 170913271
methyl (1S,2R,3R,4S,5R,6R)-3-formyl-2-hydroxy-2-methyl-5-nitro-4,6-diphenylcyclohexane-1-carboxylate
CID 59052775
dimethyl 6-amino-5-cyano-1-[2-nitro-5-(trifluoromethyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643479
dimethyl 6-amino-5-cyano-1-(4-hydroxy-2-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645826
(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidine-2-carbonitrile
CID 54650221
dimethyl (2R,5R)-2,5-diphenyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 101203349
dimethyl 13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10,11-dicarboxylate
CID 102242359
dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 7103627
dimethyl 6-amino-5-cyano-1-(4-iodo-3-nitrophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641584

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-cyano-5-nitro-4,6-diphenylcyclohexene-1-carboxylate?
The IUPAC name of methyl 2-amino-3-cyano-5-nitro-4,6-diphenylcyclohexene-1-carboxylate (CID 12063214) is methyl 2-amino-3-cyano-5-nitro-4,6-diphenylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-amino-3-cyano-5-nitro-4,6-diphenylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-amino-3-cyano-5-nitro-4,6-diphenylcyclohexene-1-carboxylate is COC(=O)C1=C(N)C(C#N)C(c2ccccc2)C([N+](=O)[O-])C1c1ccccc1.
What is the InChIKey of methyl 2-amino-3-cyano-5-nitro-4,6-diphenylcyclohexene-1-carboxylate?
The InChIKey is VKLGOHMSUBMOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-28-21(25)18-17(14-10-6-3-7-11-14)20(24(26)27)16(15(12-22)19(18)23)13-8-4-2-5-9-13/h2-11,15-17,20H,23H2,1H3.
What are the key properties of methyl 2-amino-3-cyano-5-nitro-4,6-diphenylcyclohexene-1-carboxylate?
methyl 2-amino-3-cyano-5-nitro-4,6-diphenylcyclohexene-1-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-cyano-5-nitro-4,6-diphenylcyclohexene-1-carboxylate is sourced from PubChem (CID 12063214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).