9-(2-chlorophenyl)-3-methyl-12-nitro-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene

C16H11ClN6O2 — CID 176586487

IUPAC9-(2-chlorophenyl)-3-methyl-12-nitro-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene
SMILESCc1nnc2n1-c1ccc([N+](=O)[O-])nc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C16H11ClN6O2/c1-9-20-21-14-8-18-15(10-4-2-3-5-11(10)17)16-12(22(9)14)6-7-13(19-16)23(24)25/h2-7H,8H2,1H3
InChIKeyKAHJTDISEBJARA-UHFFFAOYSA-N
MW354.76 g/mol
LogP2.88
Rot. Bonds2

About 9-(2-chlorophenyl)-3-methyl-12-nitro-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene

9-(2-chlorophenyl)-3-methyl-12-nitro-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene (PubChem CID 176586487) has the molecular formula C16H11ClN6O2 and a molecular weight of 354.76 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-3-methyl-12-nitro-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene.

Molecular Properties

Compound Name9-(2-chlorophenyl)-3-methyl-12-nitro-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene
PubChem CID176586487
Molecular FormulaC16H11ClN6O2
Molecular Weight354.76 g/mol
Exact Mass354.06
IUPAC Name9-(2-chlorophenyl)-3-methyl-12-nitro-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene
SMILESCc1nnc2n1-c1ccc([N+](=O)[O-])nc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C16H11ClN6O2/c1-9-20-21-14-8-18-15(10-4-2-3-5-11(10)17)16-12(22(9)14)6-7-13(19-16)23(24)25/h2-7H,8H2,1H3
InChIKeyKAHJTDISEBJARA-UHFFFAOYSA-N
XLogP2.88
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.76
LogP ≤ 52.88
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'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chlorophenyl)-3-methyl-12-nitro-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene?
The IUPAC name of 9-(2-chlorophenyl)-3-methyl-12-nitro-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene (CID 176586487) is 9-(2-chlorophenyl)-3-methyl-12-nitro-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene.
What is the SMILES notation for 9-(2-chlorophenyl)-3-methyl-12-nitro-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene?
The canonical SMILES for 9-(2-chlorophenyl)-3-methyl-12-nitro-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene is Cc1nnc2n1-c1ccc([N+](=O)[O-])nc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 9-(2-chlorophenyl)-3-methyl-12-nitro-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene?
The InChIKey is KAHJTDISEBJARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN6O2/c1-9-20-21-14-8-18-15(10-4-2-3-5-11(10)17)16-12(22(9)14)6-7-13(19-16)23(24)25/h2-7H,8H2,1H3.
What are the key properties of 9-(2-chlorophenyl)-3-methyl-12-nitro-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene?
9-(2-chlorophenyl)-3-methyl-12-nitro-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene has a molecular weight of 354.76 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chlorophenyl)-3-methyl-12-nitro-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaene is sourced from PubChem (CID 176586487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).