4-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]-3-nitrobenzonitrile

C18H14N4O4 — CID 3506919

IUPAC4-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(C=NN2C(=O)C3C4C=CC(CC4)C3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O4/c19-8-10-1-2-13(14(7-10)22(25)26)9-20-21-17(23)15-11-3-4-12(6-5-11)16(15)18(21)24/h1-4,7,9,11-12,15-16H,5-6H2
InChIKeyFZBYXJYYJAGPKD-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.00
Rot. Bonds3

About 4-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]-3-nitrobenzonitrile

4-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]-3-nitrobenzonitrile (PubChem CID 3506919) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 4-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]-3-nitrobenzonitrile
PubChem CID3506919
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name4-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(C=NN2C(=O)C3C4C=CC(CC4)C3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O4/c19-8-10-1-2-13(14(7-10)22(25)26)9-20-21-17(23)15-11-3-4-12(6-5-11)16(15)18(21)24/h1-4,7,9,11-12,15-16H,5-6H2
InChIKeyFZBYXJYYJAGPKD-UHFFFAOYSA-N
XLogP2.00
TPSA116.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[(1R,2S,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]-3-nitrobenzonitrile
CID 98645461
(1R,2R,6R,7R)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136820336
(1R,2S,6S,7S)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135881389
4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2865741
(1R,2S,6S,7R)-4-[(Z)-(2-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98139920
(1R,2R,6S,7R)-4-[(5-hydroxy-2-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409558
(1S,2R,6S,7R)-4-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135955234
(1S,2R,6S,7R)-4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135733510
(1R,2R,6R,7R)-4-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124833243
(1S,2R,6S,7R)-4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7457887
4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]benzonitrile
CID 3900025
(1R,2R,6S,7R)-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98068781

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]-3-nitrobenzonitrile?
The IUPAC name of 4-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]-3-nitrobenzonitrile (CID 3506919) is 4-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]-3-nitrobenzonitrile is N#Cc1ccc(C=NN2C(=O)C3C4C=CC(CC4)C3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]-3-nitrobenzonitrile?
The InChIKey is FZBYXJYYJAGPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c19-8-10-1-2-13(14(7-10)22(25)26)9-20-21-17(23)15-11-3-4-12(6-5-11)16(15)18(21)24/h1-4,7,9,11-12,15-16H,5-6H2.
What are the key properties of 4-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]-3-nitrobenzonitrile?
4-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]-3-nitrobenzonitrile has a molecular weight of 350.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)iminomethyl]-3-nitrobenzonitrile is sourced from PubChem (CID 3506919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).