8,10,12-trimethyl-4-(4-nitrophenyl)-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione

C17H13N5O6 — CID 2785567

IUPAC8,10,12-trimethyl-4-(4-nitrophenyl)-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione
SMILESCn1c(=O)c2c3oc(-c4ccc([N+](=O)[O-])cc4)nc3c(=O)n(C)c2n(C)c1=O
InChIInChI=1S/C17H13N5O6/c1-19-14-10(15(23)21(3)17(25)20(14)2)12-11(16(19)24)18-13(28-12)8-4-6-9(7-5-8)22(26)27/h4-7H,1-3H3
InChIKeyLZVNSJGFBDPKNF-UHFFFAOYSA-N
MW383.32 g/mol
LogP0.65
Rot. Bonds2

About 8,10,12-trimethyl-4-(4-nitrophenyl)-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione

8,10,12-trimethyl-4-(4-nitrophenyl)-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione (PubChem CID 2785567) has the molecular formula C17H13N5O6 and a molecular weight of 383.32 g/mol. Its IUPAC name is 8,10,12-trimethyl-4-(4-nitrophenyl)-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione.

Molecular Properties

Compound Name8,10,12-trimethyl-4-(4-nitrophenyl)-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione
PubChem CID2785567
Molecular FormulaC17H13N5O6
Molecular Weight383.32 g/mol
Exact Mass383.09
IUPAC Name8,10,12-trimethyl-4-(4-nitrophenyl)-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione
SMILESCn1c(=O)c2c3oc(-c4ccc([N+](=O)[O-])cc4)nc3c(=O)n(C)c2n(C)c1=O
InChIInChI=1S/C17H13N5O6/c1-19-14-10(15(23)21(3)17(25)20(14)2)12-11(16(19)24)18-13(28-12)8-4-6-9(7-5-8)22(26)27/h4-7H,1-3H3
InChIKeyLZVNSJGFBDPKNF-UHFFFAOYSA-N
XLogP0.65
TPSA135.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8,10,12-trimethyl-4-(4-nitrophenyl)-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8,10,12-trimethyl-4-(4-nitrophenyl)-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione?
The IUPAC name of 8,10,12-trimethyl-4-(4-nitrophenyl)-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione (CID 2785567) is 8,10,12-trimethyl-4-(4-nitrophenyl)-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione.
What is the SMILES notation for 8,10,12-trimethyl-4-(4-nitrophenyl)-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione?
The canonical SMILES for 8,10,12-trimethyl-4-(4-nitrophenyl)-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione is Cn1c(=O)c2c3oc(-c4ccc([N+](=O)[O-])cc4)nc3c(=O)n(C)c2n(C)c1=O.
What is the InChIKey of 8,10,12-trimethyl-4-(4-nitrophenyl)-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione?
The InChIKey is LZVNSJGFBDPKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O6/c1-19-14-10(15(23)21(3)17(25)20(14)2)12-11(16(19)24)18-13(28-12)8-4-6-9(7-5-8)22(26)27/h4-7H,1-3H3.
What are the key properties of 8,10,12-trimethyl-4-(4-nitrophenyl)-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione?
8,10,12-trimethyl-4-(4-nitrophenyl)-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione has a molecular weight of 383.32 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10,12-trimethyl-4-(4-nitrophenyl)-3-oxa-5,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-triene-7,11,13-trione is sourced from PubChem (CID 2785567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).