2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one;N-nitro-N-phenylnitramide

C26H32N4O7 — CID 174796434

IUPAC2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one;N-nitro-N-phenylnitramide
SMILESCCO/N=C(\CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O.O=[N+]([O-])N(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C20H27NO3.C6H5N3O4/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5;10-8(11)7(9(12)13)6-4-2-1-3-5-6/h8-9,15,22H,6-7,10-11H2,1-5H3;1-5H/b21-16+;
InChIKeyWRINAERQYZKETA-JEBHESKQSA-N
MW512.56 g/mol
LogP5.55
Rot. Bonds8

About 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one;N-nitro-N-phenylnitramide

2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one;N-nitro-N-phenylnitramide (PubChem CID 174796434) has the molecular formula C26H32N4O7 and a molecular weight of 512.56 g/mol. Its IUPAC name is 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one;N-nitro-N-phenylnitramide.

Molecular Properties

Compound Name2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one;N-nitro-N-phenylnitramide
PubChem CID174796434
Molecular FormulaC26H32N4O7
Molecular Weight512.56 g/mol
Exact Mass512.23
IUPAC Name2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one;N-nitro-N-phenylnitramide
SMILESCCO/N=C(\CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O.O=[N+]([O-])N(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C20H27NO3.C6H5N3O4/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5;10-8(11)7(9(12)13)6-4-2-1-3-5-6/h8-9,15,22H,6-7,10-11H2,1-5H3;1-5H/b21-16+;
InChIKeyWRINAERQYZKETA-JEBHESKQSA-N
XLogP5.55
TPSA148.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 135492483
cyclohexane;2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 174379584
3-cyclopropyl-1,2-oxazole;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 174599216
2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(6,7,8-trimethyl-2,3-dihydro-1,4-benzodithiin-5-yl)cyclohex-2-en-1-one
CID 135702395
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135702393
2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135759040
2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one
CID 135815804
5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135626451
2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 91932632
2-(1-hydroxypropylidene)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 11000652
4-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-N,N-dimethyl-5-oxocyclohex-3-ene-1-carboxamide
CID 173411129
2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-3-hydroxy-5-(2-phenylethenyl)cyclohex-2-en-1-one
CID 173460854

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one;N-nitro-N-phenylnitramide?
The IUPAC name of 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one;N-nitro-N-phenylnitramide (CID 174796434) is 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one;N-nitro-N-phenylnitramide.
What is the SMILES notation for 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one;N-nitro-N-phenylnitramide?
The canonical SMILES for 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one;N-nitro-N-phenylnitramide is CCO/N=C(\CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O.O=[N+]([O-])N(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one;N-nitro-N-phenylnitramide?
The InChIKey is WRINAERQYZKETA-JEBHESKQSA-N. The full InChI is InChI=1S/C20H27NO3.C6H5N3O4/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5;10-8(11)7(9(12)13)6-4-2-1-3-5-6/h8-9,15,22H,6-7,10-11H2,1-5H3;1-5H/b21-16+;.
What are the key properties of 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one;N-nitro-N-phenylnitramide?
2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one;N-nitro-N-phenylnitramide has a molecular weight of 512.56 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one;N-nitro-N-phenylnitramide is sourced from PubChem (CID 174796434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).