11,12-dimethyl-10-(4-nitrophenyl)-2,4,5,6,7,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),2,4,11-tetraen-8-one

C15H13N7O3 — CID 53323597

IUPAC11,12-dimethyl-10-(4-nitrophenyl)-2,4,5,6,7,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),2,4,11-tetraen-8-one
SMILESCC1=C(C)C(c2ccc([N+](=O)[O-])cc2)c2c(nc3nn[nH]n3c2=O)N1
InChIInChI=1S/C15H13N7O3/c1-7-8(2)16-13-12(14(23)21-15(17-13)18-19-20-21)11(7)9-3-5-10(6-4-9)22(24)25/h3-6,11,16H,1-2H3,(H,17,18,20)
InChIKeyOFBMOQFVGDTWRQ-UHFFFAOYSA-N
MW339.32 g/mol
LogP1.57
Rot. Bonds2

About 11,12-dimethyl-10-(4-nitrophenyl)-2,4,5,6,7,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),2,4,11-tetraen-8-one

11,12-dimethyl-10-(4-nitrophenyl)-2,4,5,6,7,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),2,4,11-tetraen-8-one (PubChem CID 53323597) has the molecular formula C15H13N7O3 and a molecular weight of 339.32 g/mol. Its IUPAC name is 11,12-dimethyl-10-(4-nitrophenyl)-2,4,5,6,7,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),2,4,11-tetraen-8-one.

Molecular Properties

Compound Name11,12-dimethyl-10-(4-nitrophenyl)-2,4,5,6,7,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),2,4,11-tetraen-8-one
PubChem CID53323597
Molecular FormulaC15H13N7O3
Molecular Weight339.32 g/mol
Exact Mass339.11
IUPAC Name11,12-dimethyl-10-(4-nitrophenyl)-2,4,5,6,7,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),2,4,11-tetraen-8-one
SMILESCC1=C(C)C(c2ccc([N+](=O)[O-])cc2)c2c(nc3nn[nH]n3c2=O)N1
InChIInChI=1S/C15H13N7O3/c1-7-8(2)16-13-12(14(23)21-15(17-13)18-19-20-21)11(7)9-3-5-10(6-4-9)22(24)25/h3-6,11,16H,1-2H3,(H,17,18,20)
InChIKeyOFBMOQFVGDTWRQ-UHFFFAOYSA-N
XLogP1.57
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11,12-dimethyl-10-(4-nitrophenyl)-2,4,5,6,7,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),2,4,11-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,12-dimethyl-10-(4-nitrophenyl)-2,4,5,6,7,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),2,4,11-tetraen-8-one?
The IUPAC name of 11,12-dimethyl-10-(4-nitrophenyl)-2,4,5,6,7,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),2,4,11-tetraen-8-one (CID 53323597) is 11,12-dimethyl-10-(4-nitrophenyl)-2,4,5,6,7,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),2,4,11-tetraen-8-one.
What is the SMILES notation for 11,12-dimethyl-10-(4-nitrophenyl)-2,4,5,6,7,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),2,4,11-tetraen-8-one?
The canonical SMILES for 11,12-dimethyl-10-(4-nitrophenyl)-2,4,5,6,7,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),2,4,11-tetraen-8-one is CC1=C(C)C(c2ccc([N+](=O)[O-])cc2)c2c(nc3nn[nH]n3c2=O)N1.
What is the InChIKey of 11,12-dimethyl-10-(4-nitrophenyl)-2,4,5,6,7,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),2,4,11-tetraen-8-one?
The InChIKey is OFBMOQFVGDTWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O3/c1-7-8(2)16-13-12(14(23)21-15(17-13)18-19-20-21)11(7)9-3-5-10(6-4-9)22(24)25/h3-6,11,16H,1-2H3,(H,17,18,20).
What are the key properties of 11,12-dimethyl-10-(4-nitrophenyl)-2,4,5,6,7,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),2,4,11-tetraen-8-one?
11,12-dimethyl-10-(4-nitrophenyl)-2,4,5,6,7,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),2,4,11-tetraen-8-one has a molecular weight of 339.32 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-dimethyl-10-(4-nitrophenyl)-2,4,5,6,7,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),2,4,11-tetraen-8-one is sourced from PubChem (CID 53323597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).