(2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

C19H24N2O5 — CID 110535125

IUPAC(2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCCCOc1c(OCC)cc(/C=C2/C(=O)C3CCN2CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H24N2O5/c1-3-9-26-19-16(21(23)24)11-13(12-17(19)25-4-2)10-15-18(22)14-5-7-20(15)8-6-14/h10-12,14H,3-9H2,1-2H3/b15-10-
InChIKeyBHZISBUZZCUIBB-GDNBJRDFSA-N
MW360.41 g/mol
LogP3.42
Rot. Bonds7

About (2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

(2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 110535125) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is (2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID110535125
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name(2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCCCOc1c(OCC)cc(/C=C2/C(=O)C3CCN2CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H24N2O5/c1-3-9-26-19-16(21(23)24)11-13(12-17(19)25-4-2)10-15-18(22)14-5-7-20(15)8-6-14/h10-12,14H,3-9H2,1-2H3/b15-10-
InChIKeyBHZISBUZZCUIBB-GDNBJRDFSA-N
XLogP3.42
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110538486
(3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110534024
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine
CID 110507305
(2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110537880
(2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540113
3-ethoxy-4-hexoxy-5-nitrobenzaldehyde
CID 82057261
4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 158575252
(3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110536844
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506393
4-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519762
4-(3-ethoxy-5-nitro-4-propoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528197
1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5076741

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 110535125) is (2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is CCCOc1c(OCC)cc(/C=C2/C(=O)C3CCN2CC3)cc1[N+](=O)[O-].
What is the InChIKey of (2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is BHZISBUZZCUIBB-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-3-9-26-19-16(21(23)24)11-13(12-17(19)25-4-2)10-15-18(22)14-5-7-20(15)8-6-14/h10-12,14H,3-9H2,1-2H3/b15-10-.
What are the key properties of (2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
(2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 360.41 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 110535125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).