[2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-nitrobenzoate

C21H24N2O6 — CID 54052308

IUPAC[2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-nitrobenzoate
SMILESC=CCON=C(CC)C1=C(OC(=O)c2ccc([N+](=O)[O-])cc2)CC(C)(C)CC1=O
InChIInChI=1S/C21H24N2O6/c1-5-11-28-22-16(6-2)19-17(24)12-21(3,4)13-18(19)29-20(25)14-7-9-15(10-8-14)23(26)27/h5,7-10H,1,6,11-13H2,2-4H3
InChIKeyLTTSQDCQEJDYHO-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.36
Rot. Bonds8

About [2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-nitrobenzoate

[2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-nitrobenzoate (PubChem CID 54052308) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is [2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-nitrobenzoate
PubChem CID54052308
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name[2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-nitrobenzoate
SMILESC=CCON=C(CC)C1=C(OC(=O)c2ccc([N+](=O)[O-])cc2)CC(C)(C)CC1=O
InChIInChI=1S/C21H24N2O6/c1-5-11-28-22-16(6-2)19-17(24)12-21(3,4)13-18(19)29-20(25)14-7-9-15(10-8-14)23(26)27/h5,7-10H,1,6,11-13H2,2-4H3
InChIKeyLTTSQDCQEJDYHO-UHFFFAOYSA-N
XLogP4.36
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 [2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-nitrobenzoate?
The IUPAC name of [2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-nitrobenzoate (CID 54052308) is [2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-nitrobenzoate.
What is the SMILES notation for [2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-nitrobenzoate?
The canonical SMILES for [2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-nitrobenzoate is C=CCON=C(CC)C1=C(OC(=O)c2ccc([N+](=O)[O-])cc2)CC(C)(C)CC1=O.
What is the InChIKey of [2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-nitrobenzoate?
The InChIKey is LTTSQDCQEJDYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-5-11-28-22-16(6-2)19-17(24)12-21(3,4)13-18(19)29-20(25)14-7-9-15(10-8-14)23(26)27/h5,7-10H,1,6,11-13H2,2-4H3.
What are the key properties of [2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-nitrobenzoate?
[2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-nitrobenzoate has a molecular weight of 400.43 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-nitrobenzoate is sourced from PubChem (CID 54052308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).