2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one

C18H22N2O5 — CID 135815804

IUPAC2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one
SMILESCCC/C(=N/OCC)C1=C(O)CC(c2ccc([N+](=O)[O-])cc2)CC1=O
InChIInChI=1S/C18H22N2O5/c1-3-5-15(19-25-4-2)18-16(21)10-13(11-17(18)22)12-6-8-14(9-7-12)20(23)24/h6-9,13,21H,3-5,10-11H2,1-2H3/b19-15-
InChIKeyRXQZNMFBOOLPMY-CYVLTUHYSA-N
MW346.38 g/mol
LogP4.05
Rot. Bonds7

About 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one

2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one (PubChem CID 135815804) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one
PubChem CID135815804
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one
SMILESCCC/C(=N/OCC)C1=C(O)CC(c2ccc([N+](=O)[O-])cc2)CC1=O
InChIInChI=1S/C18H22N2O5/c1-3-5-15(19-25-4-2)18-16(21)10-13(11-17(18)22)12-6-8-14(9-7-12)20(23)24/h6-9,13,21H,3-5,10-11H2,1-2H3/b19-15-
InChIKeyRXQZNMFBOOLPMY-CYVLTUHYSA-N
XLogP4.05
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-butylsulfanylphenyl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135666733
2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135759040
3-[4-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]-1H-quinolin-2-one
CID 135976876
5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135626451
2-(N-ethoxy-C-propylcarbonimidoyl)-5-(1-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 173372278
2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 135846942
2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one
CID 146459274
2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one;N-nitro-N-phenylnitramide
CID 174796434
cyclohexane;2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 174379584
N-ethoxy-1-(4-nitrophenyl)ethanimine
CID 75864218
4-(N-ethoxy-C-propylcarbonimidoyl)-1-(4-nitrobenzoyl)piperidine-3,5-dione
CID 54457322
5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one
CID 135783412

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one (CID 135815804) is 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one is CCC/C(=N/OCC)C1=C(O)CC(c2ccc([N+](=O)[O-])cc2)CC1=O.
What is the InChIKey of 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one?
The InChIKey is RXQZNMFBOOLPMY-CYVLTUHYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-3-5-15(19-25-4-2)18-16(21)10-13(11-17(18)22)12-6-8-14(9-7-12)20(23)24/h6-9,13,21H,3-5,10-11H2,1-2H3/b19-15-.
What are the key properties of 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one?
2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one has a molecular weight of 346.38 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135815804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).