7,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one

C18H8N4O5 — CID 4573552

IUPAC7,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
SMILESO=c1c2cccc3c([N+](=O)[O-])ccc(c32)c2nc3ccc([N+](=O)[O-])cc3n12
InChIInChI=1S/C18H8N4O5/c23-18-12-3-1-2-10-14(22(26)27)7-5-11(16(10)12)17-19-13-6-4-9(21(24)25)8-15(13)20(17)18/h1-8H
InChIKeyKXAZLJWQUJQUMN-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.41
Rot. Bonds2

About 7,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one

7,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one (PubChem CID 4573552) has the molecular formula C18H8N4O5 and a molecular weight of 360.29 g/mol. Its IUPAC name is 7,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one.

Molecular Properties

Compound Name7,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
PubChem CID4573552
Molecular FormulaC18H8N4O5
Molecular Weight360.29 g/mol
Exact Mass360.05
IUPAC Name7,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
SMILESO=c1c2cccc3c([N+](=O)[O-])ccc(c32)c2nc3ccc([N+](=O)[O-])cc3n12
InChIInChI=1S/C18H8N4O5/c23-18-12-3-1-2-10-14(22(26)27)7-5-11(16(10)12)17-19-13-6-4-9(21(24)25)8-15(13)20(17)18/h1-8H
InChIKeyKXAZLJWQUJQUMN-UHFFFAOYSA-N
XLogP3.41
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one?
The IUPAC name of 7,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one (CID 4573552) is 7,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one.
What is the SMILES notation for 7,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one?
The canonical SMILES for 7,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one is O=c1c2cccc3c([N+](=O)[O-])ccc(c32)c2nc3ccc([N+](=O)[O-])cc3n12.
What is the InChIKey of 7,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one?
The InChIKey is KXAZLJWQUJQUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8N4O5/c23-18-12-3-1-2-10-14(22(26)27)7-5-11(16(10)12)17-19-13-6-4-9(21(24)25)8-15(13)20(17)18/h1-8H.
What are the key properties of 7,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one?
7,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one has a molecular weight of 360.29 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one is sourced from PubChem (CID 4573552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).