2-(3-nitrophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one

C16H12N4O3 — CID 14423223

IUPAC2-(3-nitrophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one
SMILESO=c1c2c(n(-c3cccc([N+](=O)[O-])c3)c3nccnc13)CCC2
InChIInChI=1S/C16H12N4O3/c21-15-12-5-2-6-13(12)19(16-14(15)17-7-8-18-16)10-3-1-4-11(9-10)20(22)23/h1,3-4,7-9H,2,5-6H2
InChIKeySSOHIHNWJQTYDL-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.18
Rot. Bonds2

About 2-(3-nitrophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one

2-(3-nitrophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one (PubChem CID 14423223) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one.

Molecular Properties

Compound Name2-(3-nitrophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one
PubChem CID14423223
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Name2-(3-nitrophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one
SMILESO=c1c2c(n(-c3cccc([N+](=O)[O-])c3)c3nccnc13)CCC2
InChIInChI=1S/C16H12N4O3/c21-15-12-5-2-6-13(12)19(16-14(15)17-7-8-18-16)10-3-1-4-11(9-10)20(22)23/h1,3-4,7-9H,2,5-6H2
InChIKeySSOHIHNWJQTYDL-UHFFFAOYSA-N
XLogP2.18
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one?
The IUPAC name of 2-(3-nitrophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one (CID 14423223) is 2-(3-nitrophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one.
What is the SMILES notation for 2-(3-nitrophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one?
The canonical SMILES for 2-(3-nitrophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one is O=c1c2c(n(-c3cccc([N+](=O)[O-])c3)c3nccnc13)CCC2.
What is the InChIKey of 2-(3-nitrophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one?
The InChIKey is SSOHIHNWJQTYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3/c21-15-12-5-2-6-13(12)19(16-14(15)17-7-8-18-16)10-3-1-4-11(9-10)20(22)23/h1,3-4,7-9H,2,5-6H2.
What are the key properties of 2-(3-nitrophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one?
2-(3-nitrophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one has a molecular weight of 308.30 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one is sourced from PubChem (CID 14423223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).