11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C13H7N7O3 — CID 66499017

IUPAC11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2nnc3ncnn3c2ccn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H7N7O3/c21-12-11-10(19-13(17-16-11)14-7-15-19)4-5-18(12)8-2-1-3-9(6-8)20(22)23/h1-7H
InChIKeyUPHGXVKQXMEKME-UHFFFAOYSA-N
MW309.25 g/mol
LogP0.73
Rot. Bonds2

About 11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66499017) has the molecular formula C13H7N7O3 and a molecular weight of 309.25 g/mol. Its IUPAC name is 11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66499017
Molecular FormulaC13H7N7O3
Molecular Weight309.25 g/mol
Exact Mass309.06
IUPAC Name11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2nnc3ncnn3c2ccn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H7N7O3/c21-12-11-10(19-13(17-16-11)14-7-15-19)4-5-18(12)8-2-1-3-9(6-8)20(22)23/h1-7H
InChIKeyUPHGXVKQXMEKME-UHFFFAOYSA-N
XLogP0.73
TPSA121.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

11-(3-methoxyphenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56737861
4-methylsulfanyl-11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66498962
11-phenyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-imine
CID 66495701
4-cyclohexyl-11-(3-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66498842
1-(3-nitrophenyl)-3-phenylimidazol-2-one
CID 102084905
2-methyl-1-(3-nitrophenyl)imidazole
CID 59199671
11-(3-chlorophenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56919904
1-(3-nitrophenyl)-3-(2,3,3-trimethylbutan-2-yl)pyridin-2-one
CID 90395572
2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 635208
3-(3-nitrophenyl)imidazo[4,5-b]quinoxaline
CID 10356922
9-(3-nitrophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 132819228
6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione
CID 154155220

Frequently Asked Questions

What is the IUPAC name of 11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66499017) is 11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2nnc3ncnn3c2ccn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is UPHGXVKQXMEKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N7O3/c21-12-11-10(19-13(17-16-11)14-7-15-19)4-5-18(12)8-2-1-3-9(6-8)20(22)23/h1-7H.
What are the key properties of 11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 309.25 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66499017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).