methyl 2-amino-3-cyano-5-nitro-4,6-bis(4-nitrophenyl)cyclohexene-1-carboxylate

C21H17N5O8 — CID 102427797

IUPACmethyl 2-amino-3-cyano-5-nitro-4,6-bis(4-nitrophenyl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(N)C(C#N)C(c2ccc([N+](=O)[O-])cc2)C([N+](=O)[O-])C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H17N5O8/c1-34-21(27)18-17(12-4-8-14(9-5-12)25(30)31)20(26(32)33)16(15(10-22)19(18)23)11-2-6-13(7-3-11)24(28)29/h2-9,15-17,20H,23H2,1H3
InChIKeyZIEGPVVQIHIQSI-UHFFFAOYSA-N
MW467.39 g/mol
LogP2.55
Rot. Bonds6

About methyl 2-amino-3-cyano-5-nitro-4,6-bis(4-nitrophenyl)cyclohexene-1-carboxylate

methyl 2-amino-3-cyano-5-nitro-4,6-bis(4-nitrophenyl)cyclohexene-1-carboxylate (PubChem CID 102427797) has the molecular formula C21H17N5O8 and a molecular weight of 467.39 g/mol. Its IUPAC name is methyl 2-amino-3-cyano-5-nitro-4,6-bis(4-nitrophenyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-3-cyano-5-nitro-4,6-bis(4-nitrophenyl)cyclohexene-1-carboxylate
PubChem CID102427797
Molecular FormulaC21H17N5O8
Molecular Weight467.39 g/mol
Exact Mass467.11
IUPAC Namemethyl 2-amino-3-cyano-5-nitro-4,6-bis(4-nitrophenyl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(N)C(C#N)C(c2ccc([N+](=O)[O-])cc2)C([N+](=O)[O-])C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H17N5O8/c1-34-21(27)18-17(12-4-8-14(9-5-12)25(30)31)20(26(32)33)16(15(10-22)19(18)23)11-2-6-13(7-3-11)24(28)29/h2-9,15-17,20H,23H2,1H3
InChIKeyZIEGPVVQIHIQSI-UHFFFAOYSA-N
XLogP2.55
TPSA205.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-diphenylcyclohexene-1-carboxylate
CID 12063214
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 2-amino-4-methyl-6-(4-nitrophenyl)-6H-1,3-thiazine-5-carboxylate
CID 46931897
methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate
CID 135398435
(3R,4S)-6-amino-2-imino-4-(4-nitrophenyl)-3,4-dihydrothiopyran-3,5-dicarbonitrile
CID 7068825
methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 22725211
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl (4R)-6-ethyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652594
2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate
CID 10738472
methyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate
CID 102125203
dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate
CID 1313651

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-cyano-5-nitro-4,6-bis(4-nitrophenyl)cyclohexene-1-carboxylate?
The IUPAC name of methyl 2-amino-3-cyano-5-nitro-4,6-bis(4-nitrophenyl)cyclohexene-1-carboxylate (CID 102427797) is methyl 2-amino-3-cyano-5-nitro-4,6-bis(4-nitrophenyl)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-amino-3-cyano-5-nitro-4,6-bis(4-nitrophenyl)cyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-amino-3-cyano-5-nitro-4,6-bis(4-nitrophenyl)cyclohexene-1-carboxylate is COC(=O)C1=C(N)C(C#N)C(c2ccc([N+](=O)[O-])cc2)C([N+](=O)[O-])C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-amino-3-cyano-5-nitro-4,6-bis(4-nitrophenyl)cyclohexene-1-carboxylate?
The InChIKey is ZIEGPVVQIHIQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O8/c1-34-21(27)18-17(12-4-8-14(9-5-12)25(30)31)20(26(32)33)16(15(10-22)19(18)23)11-2-6-13(7-3-11)24(28)29/h2-9,15-17,20H,23H2,1H3.
What are the key properties of methyl 2-amino-3-cyano-5-nitro-4,6-bis(4-nitrophenyl)cyclohexene-1-carboxylate?
methyl 2-amino-3-cyano-5-nitro-4,6-bis(4-nitrophenyl)cyclohexene-1-carboxylate has a molecular weight of 467.39 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-cyano-5-nitro-4,6-bis(4-nitrophenyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 102427797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).