6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one

C18H9N3O3 — CID 759426

IUPAC6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
SMILESO=c1c2cccc3cccc(c32)c2nc3cc([N+](=O)[O-])ccc3n12
InChIInChI=1S/C18H9N3O3/c22-18-13-6-2-4-10-3-1-5-12(16(10)13)17-19-14-9-11(21(23)24)7-8-15(14)20(17)18/h1-9H
InChIKeyZKERDHWYLOMXPD-UHFFFAOYSA-N
MW315.29 g/mol
LogP3.50
Rot. Bonds1

About 6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one

6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one (PubChem CID 759426) has the molecular formula C18H9N3O3 and a molecular weight of 315.29 g/mol. Its IUPAC name is 6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one.

Molecular Properties

Compound Name6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
PubChem CID759426
Molecular FormulaC18H9N3O3
Molecular Weight315.29 g/mol
Exact Mass315.06
IUPAC Name6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
SMILESO=c1c2cccc3cccc(c32)c2nc3cc([N+](=O)[O-])ccc3n12
InChIInChI=1S/C18H9N3O3/c22-18-13-6-2-4-10-3-1-5-12(16(10)13)17-19-14-9-11(21(23)24)7-8-15(14)20(17)18/h1-9H
InChIKeyZKERDHWYLOMXPD-UHFFFAOYSA-N
XLogP3.50
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one?
The IUPAC name of 6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one (CID 759426) is 6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one.
What is the SMILES notation for 6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one?
The canonical SMILES for 6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one is O=c1c2cccc3cccc(c32)c2nc3cc([N+](=O)[O-])ccc3n12.
What is the InChIKey of 6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one?
The InChIKey is ZKERDHWYLOMXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N3O3/c22-18-13-6-2-4-10-3-1-5-12(16(10)13)17-19-14-9-11(21(23)24)7-8-15(14)20(17)18/h1-9H.
What are the key properties of 6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one?
6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one has a molecular weight of 315.29 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one is sourced from PubChem (CID 759426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).