8-methyl-11-nitro-7-azatricyclo[10.2.1.05,14]pentadeca-1(14),2,4,8,10,12-hexaen-6-one

C15H12N2O3 — CID 142261906

IUPAC8-methyl-11-nitro-7-azatricyclo[10.2.1.05,14]pentadeca-1(14),2,4,8,10,12-hexaen-6-one
SMILESCc1ccc([N+](=O)[O-])c2cc3c(cccc3c(=O)[nH]1)C2
InChIInChI=1S/C15H12N2O3/c1-9-5-6-14(17(19)20)11-7-10-3-2-4-12(13(10)8-11)15(18)16-9/h2-6,8H,7H2,1H3,(H,16,18)
InChIKeyGYHOACDNLKNVOA-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.77
Rot. Bonds1

About 8-methyl-11-nitro-7-azatricyclo[10.2.1.05,14]pentadeca-1(14),2,4,8,10,12-hexaen-6-one

8-methyl-11-nitro-7-azatricyclo[10.2.1.05,14]pentadeca-1(14),2,4,8,10,12-hexaen-6-one (PubChem CID 142261906) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 8-methyl-11-nitro-7-azatricyclo[10.2.1.05,14]pentadeca-1(14),2,4,8,10,12-hexaen-6-one.

Molecular Properties

Compound Name8-methyl-11-nitro-7-azatricyclo[10.2.1.05,14]pentadeca-1(14),2,4,8,10,12-hexaen-6-one
PubChem CID142261906
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name8-methyl-11-nitro-7-azatricyclo[10.2.1.05,14]pentadeca-1(14),2,4,8,10,12-hexaen-6-one
SMILESCc1ccc([N+](=O)[O-])c2cc3c(cccc3c(=O)[nH]1)C2
InChIInChI=1S/C15H12N2O3/c1-9-5-6-14(17(19)20)11-7-10-3-2-4-12(13(10)8-11)15(18)16-9/h2-6,8H,7H2,1H3,(H,16,18)
InChIKeyGYHOACDNLKNVOA-UHFFFAOYSA-N
XLogP2.77
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-11-nitro-7-azatricyclo[10.2.1.05,14]pentadeca-1(14),2,4,8,10,12-hexaen-6-one?
The IUPAC name of 8-methyl-11-nitro-7-azatricyclo[10.2.1.05,14]pentadeca-1(14),2,4,8,10,12-hexaen-6-one (CID 142261906) is 8-methyl-11-nitro-7-azatricyclo[10.2.1.05,14]pentadeca-1(14),2,4,8,10,12-hexaen-6-one.
What is the SMILES notation for 8-methyl-11-nitro-7-azatricyclo[10.2.1.05,14]pentadeca-1(14),2,4,8,10,12-hexaen-6-one?
The canonical SMILES for 8-methyl-11-nitro-7-azatricyclo[10.2.1.05,14]pentadeca-1(14),2,4,8,10,12-hexaen-6-one is Cc1ccc([N+](=O)[O-])c2cc3c(cccc3c(=O)[nH]1)C2.
What is the InChIKey of 8-methyl-11-nitro-7-azatricyclo[10.2.1.05,14]pentadeca-1(14),2,4,8,10,12-hexaen-6-one?
The InChIKey is GYHOACDNLKNVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-9-5-6-14(17(19)20)11-7-10-3-2-4-12(13(10)8-11)15(18)16-9/h2-6,8H,7H2,1H3,(H,16,18).
What are the key properties of 8-methyl-11-nitro-7-azatricyclo[10.2.1.05,14]pentadeca-1(14),2,4,8,10,12-hexaen-6-one?
8-methyl-11-nitro-7-azatricyclo[10.2.1.05,14]pentadeca-1(14),2,4,8,10,12-hexaen-6-one has a molecular weight of 268.27 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-11-nitro-7-azatricyclo[10.2.1.05,14]pentadeca-1(14),2,4,8,10,12-hexaen-6-one is sourced from PubChem (CID 142261906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).