2-Nitro-6(5H)-phenanthridinone

C13H8N2O3 — CID 157180

IUPAC2-nitro-5H-phenanthridin-6-one
SMILESC1=CC=C2C(=C1)C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O
InChIInChI=1S/C13H8N2O3/c16-13-10-4-2-1-3-9(10)11-7-8(15(17)18)5-6-12(11)14-13/h1-7H,(H,14,16)
InChIKeyKLNFQJDLPUPRJZ-UHFFFAOYSA-N
MW240.21 g/mol
LogP2.30
Rot. Bonds

About 2-Nitro-6(5H)-phenanthridinone

2-Nitro-6(5H)-phenanthridinone (PubChem CID 157180) has the molecular formula C13H8N2O3 and a molecular weight of 240.21 g/mol. Its IUPAC name is 2-nitro-5H-phenanthridin-6-one.

Molecular Properties

Compound Name2-Nitro-6(5H)-phenanthridinone
PubChem CID157180
Molecular FormulaC13H8N2O3
Molecular Weight240.21 g/mol
Exact Mass240.05
IUPAC Name2-nitro-5H-phenanthridin-6-one
SMILESC1=CC=C2C(=C1)C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O
InChIInChI=1S/C13H8N2O3/c16-13-10-4-2-1-3-9(10)11-7-8(15(17)18)5-6-12(11)14-13/h1-7H,(H,14,16)
InChIKeyKLNFQJDLPUPRJZ-UHFFFAOYSA-N
XLogP2.30
TPSA74.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity366

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 52.30
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'}

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Related Compounds

6(5H)-Phenanthridinone
CID 1853
PJ-34
CID 4858
4'-Nitrobenzanilide
CID 76930
2-aminophenanthridin-6(5H)-one
CID 270668
2-Hydroxy-6-nitro-benzo[de]isoquinoline-1,3-dione
CID 819865
4'-Nitro-p-toluanilide
CID 99257
3-nitro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 11559154
2-nitro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 11566274
4-nitro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 11624232
3-nitro-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 11695775
13-Nitro-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-8-one
CID 25190929
14-Nitro-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-8-one
CID 25190930

Frequently Asked Questions

What is the IUPAC name of 2-Nitro-6(5H)-phenanthridinone?
The IUPAC name of 2-Nitro-6(5H)-phenanthridinone (CID 157180) is 2-nitro-5H-phenanthridin-6-one.
What is the SMILES notation for 2-Nitro-6(5H)-phenanthridinone?
The canonical SMILES for 2-Nitro-6(5H)-phenanthridinone is C1=CC=C2C(=C1)C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O.
What is the InChIKey of 2-Nitro-6(5H)-phenanthridinone?
The InChIKey is KLNFQJDLPUPRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3/c16-13-10-4-2-1-3-9(10)11-7-8(15(17)18)5-6-12(11)14-13/h1-7H,(H,14,16).
What are the key properties of 2-Nitro-6(5H)-phenanthridinone?
2-Nitro-6(5H)-phenanthridinone has a molecular weight of 240.21 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Nitro-6(5H)-phenanthridinone is sourced from PubChem (CID 157180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).