5-(4-nitrophenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one

C20H12N2O3 — CID 141329135

IUPAC5-(4-nitrophenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
SMILESO=c1c2ccccc2ccc2ncc(-c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C20H12N2O3/c23-20-17-4-2-1-3-14(17)7-10-19-18(20)11-15(12-21-19)13-5-8-16(9-6-13)22(24)25/h1-12H
InChIKeyAORNZUNCSBOXPN-UHFFFAOYSA-N
MW328.33 g/mol
LogP4.32
Rot. Bonds2

About 5-(4-nitrophenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one

5-(4-nitrophenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one (PubChem CID 141329135) has the molecular formula C20H12N2O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one.

Molecular Properties

Compound Name5-(4-nitrophenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
PubChem CID141329135
Molecular FormulaC20H12N2O3
Molecular Weight328.33 g/mol
Exact Mass328.08
IUPAC Name5-(4-nitrophenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
SMILESO=c1c2ccccc2ccc2ncc(-c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C20H12N2O3/c23-20-17-4-2-1-3-14(17)7-10-19-18(20)11-15(12-21-19)13-5-8-16(9-6-13)22(24)25/h1-12H
InChIKeyAORNZUNCSBOXPN-UHFFFAOYSA-N
XLogP4.32
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 54.32
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 15065495
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9-(4-naphthalen-2-ylphenyl)-1,7-phenanthroline
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CID 15980956
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CID 101498418
4-methyl-2-(4-nitrophenyl)quinazoline
CID 742061
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CID 134952084
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CID 631783

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
The IUPAC name of 5-(4-nitrophenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one (CID 141329135) is 5-(4-nitrophenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one.
What is the SMILES notation for 5-(4-nitrophenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
The canonical SMILES for 5-(4-nitrophenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one is O=c1c2ccccc2ccc2ncc(-c3ccc([N+](=O)[O-])cc3)cc12.
What is the InChIKey of 5-(4-nitrophenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
The InChIKey is AORNZUNCSBOXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O3/c23-20-17-4-2-1-3-14(17)7-10-19-18(20)11-15(12-21-19)13-5-8-16(9-6-13)22(24)25/h1-12H.
What are the key properties of 5-(4-nitrophenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
5-(4-nitrophenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one has a molecular weight of 328.33 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one is sourced from PubChem (CID 141329135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).