2-(4-nitrophenyl)-4-azatricyclo[6.4.1.04,13]trideca-1(13),2,5,7-tetraen-9-one

C18H14N2O3 — CID 58168686

IUPAC2-(4-nitrophenyl)-4-azatricyclo[6.4.1.04,13]trideca-1(13),2,5,7-tetraen-9-one
SMILESO=C1CCCc2c(-c3ccc([N+](=O)[O-])cc3)cn3cccc1c23
InChIInChI=1S/C18H14N2O3/c21-17-5-1-3-14-16(11-19-10-2-4-15(17)18(14)19)12-6-8-13(9-7-12)20(22)23/h2,4,6-11H,1,3,5H2
InChIKeyZGENMSOPISMKIP-UHFFFAOYSA-N
MW306.32 g/mol
LogP4.03
Rot. Bonds2

About 2-(4-nitrophenyl)-4-azatricyclo[6.4.1.04,13]trideca-1(13),2,5,7-tetraen-9-one

2-(4-nitrophenyl)-4-azatricyclo[6.4.1.04,13]trideca-1(13),2,5,7-tetraen-9-one (PubChem CID 58168686) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-4-azatricyclo[6.4.1.04,13]trideca-1(13),2,5,7-tetraen-9-one.

Molecular Properties

Compound Name2-(4-nitrophenyl)-4-azatricyclo[6.4.1.04,13]trideca-1(13),2,5,7-tetraen-9-one
PubChem CID58168686
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name2-(4-nitrophenyl)-4-azatricyclo[6.4.1.04,13]trideca-1(13),2,5,7-tetraen-9-one
SMILESO=C1CCCc2c(-c3ccc([N+](=O)[O-])cc3)cn3cccc1c23
InChIInChI=1S/C18H14N2O3/c21-17-5-1-3-14-16(11-19-10-2-4-15(17)18(14)19)12-6-8-13(9-7-12)20(22)23/h2,4,6-11H,1,3,5H2
InChIKeyZGENMSOPISMKIP-UHFFFAOYSA-N
XLogP4.03
TPSA64.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 171801448
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CID 102592061
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CID 15325074
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CID 42612277
3-nitro-8-(4-nitrophenyl)imidazo[1,2-a]pyridine
CID 23316954
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CID 56930797
1-[4-(4-nitrophenyl)phenyl]piperidine
CID 22899688
2-[3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione
CID 71372646
1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole
CID 15163333
8-bicyclo[5.1.0]oct-1(7)-enylidene-(4-nitrophenyl)azanium perchlorate
CID 10759761
cyclohexane;ethene;nitrobenzene
CID 174971101
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CID 829246

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-4-azatricyclo[6.4.1.04,13]trideca-1(13),2,5,7-tetraen-9-one?
The IUPAC name of 2-(4-nitrophenyl)-4-azatricyclo[6.4.1.04,13]trideca-1(13),2,5,7-tetraen-9-one (CID 58168686) is 2-(4-nitrophenyl)-4-azatricyclo[6.4.1.04,13]trideca-1(13),2,5,7-tetraen-9-one.
What is the SMILES notation for 2-(4-nitrophenyl)-4-azatricyclo[6.4.1.04,13]trideca-1(13),2,5,7-tetraen-9-one?
The canonical SMILES for 2-(4-nitrophenyl)-4-azatricyclo[6.4.1.04,13]trideca-1(13),2,5,7-tetraen-9-one is O=C1CCCc2c(-c3ccc([N+](=O)[O-])cc3)cn3cccc1c23.
What is the InChIKey of 2-(4-nitrophenyl)-4-azatricyclo[6.4.1.04,13]trideca-1(13),2,5,7-tetraen-9-one?
The InChIKey is ZGENMSOPISMKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c21-17-5-1-3-14-16(11-19-10-2-4-15(17)18(14)19)12-6-8-13(9-7-12)20(22)23/h2,4,6-11H,1,3,5H2.
What are the key properties of 2-(4-nitrophenyl)-4-azatricyclo[6.4.1.04,13]trideca-1(13),2,5,7-tetraen-9-one?
2-(4-nitrophenyl)-4-azatricyclo[6.4.1.04,13]trideca-1(13),2,5,7-tetraen-9-one has a molecular weight of 306.32 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-4-azatricyclo[6.4.1.04,13]trideca-1(13),2,5,7-tetraen-9-one is sourced from PubChem (CID 58168686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).