15,16-dimethyl-6,13-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene

C18H18N2O4 — CID 11727129

IUPAC15,16-dimethyl-6,13-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
SMILESCc1c2cc([N+](=O)[O-])cc1CCc1cc([N+](=O)[O-])cc(c1C)CC2
InChIInChI=1S/C18H18N2O4/c1-11-13-3-5-15-9-18(20(23)24)10-16(12(15)2)6-4-14(11)8-17(7-13)19(21)22/h7-10H,3-6H2,1-2H3
InChIKeyDSUFRWSRDJSCGU-UHFFFAOYSA-N
MW326.35 g/mol
LogP4.00
Rot. Bonds2

About 15,16-dimethyl-6,13-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene

15,16-dimethyl-6,13-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene (PubChem CID 11727129) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 15,16-dimethyl-6,13-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene.

Molecular Properties

Compound Name15,16-dimethyl-6,13-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
PubChem CID11727129
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name15,16-dimethyl-6,13-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene
SMILESCc1c2cc([N+](=O)[O-])cc1CCc1cc([N+](=O)[O-])cc(c1C)CC2
InChIInChI=1S/C18H18N2O4/c1-11-13-3-5-15-9-18(20(23)24)10-16(12(15)2)6-4-14(11)8-17(7-13)19(21)22/h7-10H,3-6H2,1-2H3
InChIKeyDSUFRWSRDJSCGU-UHFFFAOYSA-N
XLogP4.00
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 54.00
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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Frequently Asked Questions

What is the IUPAC name of 15,16-dimethyl-6,13-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene?
The IUPAC name of 15,16-dimethyl-6,13-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene (CID 11727129) is 15,16-dimethyl-6,13-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene.
What is the SMILES notation for 15,16-dimethyl-6,13-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene?
The canonical SMILES for 15,16-dimethyl-6,13-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene is Cc1c2cc([N+](=O)[O-])cc1CCc1cc([N+](=O)[O-])cc(c1C)CC2.
What is the InChIKey of 15,16-dimethyl-6,13-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene?
The InChIKey is DSUFRWSRDJSCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11-13-3-5-15-9-18(20(23)24)10-16(12(15)2)6-4-14(11)8-17(7-13)19(21)22/h7-10H,3-6H2,1-2H3.
What are the key properties of 15,16-dimethyl-6,13-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene?
15,16-dimethyl-6,13-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene has a molecular weight of 326.35 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16-dimethyl-6,13-dinitrotricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene is sourced from PubChem (CID 11727129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).