5-nitro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

C17H10N4O2 — CID 14146973

IUPAC5-nitro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESO=[N+]([O-])c1ccc2[nH]c3cnc4c5ccccc5[nH]c4c3c2c1
InChIInChI=1S/C17H10N4O2/c22-21(23)9-5-6-13-11(7-9)15-14(19-13)8-18-16-10-3-1-2-4-12(10)20-17(15)16/h1-8,19-20H
InChIKeyDYSDYZCGZCYPCT-UHFFFAOYSA-N
MW302.29 g/mol
LogP4.26
Rot. Bonds1

About 5-nitro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

5-nitro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (PubChem CID 14146973) has the molecular formula C17H10N4O2 and a molecular weight of 302.29 g/mol. Its IUPAC name is 5-nitro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name5-nitro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
PubChem CID14146973
Molecular FormulaC17H10N4O2
Molecular Weight302.29 g/mol
Exact Mass302.08
IUPAC Name5-nitro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESO=[N+]([O-])c1ccc2[nH]c3cnc4c5ccccc5[nH]c4c3c2c1
InChIInChI=1S/C17H10N4O2/c22-21(23)9-5-6-13-11(7-9)15-14(19-13)8-18-16-10-3-1-2-4-12(10)20-17(15)16/h1-8,19-20H
InChIKeyDYSDYZCGZCYPCT-UHFFFAOYSA-N
XLogP4.26
TPSA87.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-nitro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The IUPAC name of 5-nitro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (CID 14146973) is 5-nitro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.
What is the SMILES notation for 5-nitro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The canonical SMILES for 5-nitro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is O=[N+]([O-])c1ccc2[nH]c3cnc4c5ccccc5[nH]c4c3c2c1.
What is the InChIKey of 5-nitro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The InChIKey is DYSDYZCGZCYPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O2/c22-21(23)9-5-6-13-11(7-9)15-14(19-13)8-18-16-10-3-1-2-4-12(10)20-17(15)16/h1-8,19-20H.
What are the key properties of 5-nitro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
5-nitro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene has a molecular weight of 302.29 g/mol, XLogP of 4.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is sourced from PubChem (CID 14146973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).