2-nitro-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one

C14H8N2O3 — CID 12627733

IUPAC2-nitro-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one
SMILESO=c1[nH]c2ccc([N+](=O)[O-])c3c2c2c(cccc12)C3
InChIInChI=1S/C14H8N2O3/c17-14-8-3-1-2-7-6-9-11(16(18)19)5-4-10(15-14)13(9)12(7)8/h1-5H,6H2,(H,15,17)
InChIKeyFNBZRTNGUDSTTB-UHFFFAOYSA-N
MW252.23 g/mol
LogP2.49
Rot. Bonds1

About 2-nitro-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one

2-nitro-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one (PubChem CID 12627733) has the molecular formula C14H8N2O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2-nitro-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one.

Molecular Properties

Compound Name2-nitro-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one
PubChem CID12627733
Molecular FormulaC14H8N2O3
Molecular Weight252.23 g/mol
Exact Mass252.05
IUPAC Name2-nitro-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one
SMILESO=c1[nH]c2ccc([N+](=O)[O-])c3c2c2c(cccc12)C3
InChIInChI=1S/C14H8N2O3/c17-14-8-3-1-2-7-6-9-11(16(18)19)5-4-10(15-14)13(9)12(7)8/h1-5H,6H2,(H,15,17)
InChIKeyFNBZRTNGUDSTTB-UHFFFAOYSA-N
XLogP2.49
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 52.49
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-nitro-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one?
The IUPAC name of 2-nitro-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one (CID 12627733) is 2-nitro-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one.
What is the SMILES notation for 2-nitro-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one?
The canonical SMILES for 2-nitro-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one is O=c1[nH]c2ccc([N+](=O)[O-])c3c2c2c(cccc12)C3.
What is the InChIKey of 2-nitro-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one?
The InChIKey is FNBZRTNGUDSTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O3/c17-14-8-3-1-2-7-6-9-11(16(18)19)5-4-10(15-14)13(9)12(7)8/h1-5H,6H2,(H,15,17).
What are the key properties of 2-nitro-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one?
2-nitro-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one has a molecular weight of 252.23 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaen-7-one is sourced from PubChem (CID 12627733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).