16-chloro-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

C17H9ClN4O2 — CID 14146970

IUPAC16-chloro-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
SMILESO=[N+]([O-])c1ccc2[nH]c3cnc4c5cc(Cl)ccc5[nH]c4c3c2c1
InChIInChI=1S/C17H9ClN4O2/c18-8-1-3-13-11(5-8)16-17(21-13)15-10-6-9(22(23)24)2-4-12(10)20-14(15)7-19-16/h1-7,20-21H
InChIKeyMLLJSDZYVYBVBM-UHFFFAOYSA-N
MW336.74 g/mol
LogP4.91
Rot. Bonds1

About 16-chloro-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

16-chloro-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 14146970) has the molecular formula C17H9ClN4O2 and a molecular weight of 336.74 g/mol. Its IUPAC name is 16-chloro-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 Name16-chloro-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 CID14146970
Molecular FormulaC17H9ClN4O2
Molecular Weight336.74 g/mol
Exact Mass336.04
IUPAC Name16-chloro-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
SMILESO=[N+]([O-])c1ccc2[nH]c3cnc4c5cc(Cl)ccc5[nH]c4c3c2c1
InChIInChI=1S/C17H9ClN4O2/c18-8-1-3-13-11(5-8)16-17(21-13)15-10-6-9(22(23)24)2-4-12(10)20-14(15)7-19-16/h1-7,20-21H
InChIKeyMLLJSDZYVYBVBM-UHFFFAOYSA-N
XLogP4.91
TPSA87.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 54.91
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 16-chloro-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 16-chloro-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 16-chloro-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 14146970) is 16-chloro-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 16-chloro-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 16-chloro-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]c3cnc4c5cc(Cl)ccc5[nH]c4c3c2c1.
What is the InChIKey of 16-chloro-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 MLLJSDZYVYBVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClN4O2/c18-8-1-3-13-11(5-8)16-17(21-13)15-10-6-9(22(23)24)2-4-12(10)20-14(15)7-19-16/h1-7,20-21H.
What are the key properties of 16-chloro-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?
16-chloro-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 336.74 g/mol, XLogP of 4.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-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 14146970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).