5-(2-nitrophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one

C23H18N2O3 — CID 4219274

IUPAC5-(2-nitrophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESO=C1CCCC2=C1C(c1ccccc1[N+](=O)[O-])Nc1ccc3ccccc3c12
InChIInChI=1S/C23H18N2O3/c26-20-11-5-9-17-21-15-7-2-1-6-14(15)12-13-18(21)24-23(22(17)20)16-8-3-4-10-19(16)25(27)28/h1-4,6-8,10,12-13,23-24H,5,9,11H2
InChIKeyLAUNDXXEUVCXFE-UHFFFAOYSA-N
MW370.41 g/mol
LogP5.42
Rot. Bonds2

About 5-(2-nitrophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one

5-(2-nitrophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (PubChem CID 4219274) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 5-(2-nitrophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-(2-nitrophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
PubChem CID4219274
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name5-(2-nitrophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
SMILESO=C1CCCC2=C1C(c1ccccc1[N+](=O)[O-])Nc1ccc3ccccc3c12
InChIInChI=1S/C23H18N2O3/c26-20-11-5-9-17-21-15-7-2-1-6-14(15)12-13-18(21)24-23(22(17)20)16-8-3-4-10-19(16)25(27)28/h1-4,6-8,10,12-13,23-24H,5,9,11H2
InChIKeyLAUNDXXEUVCXFE-UHFFFAOYSA-N
XLogP5.42
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.41
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(2-nitrophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The IUPAC name of 5-(2-nitrophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one (CID 4219274) is 5-(2-nitrophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-(2-nitrophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The canonical SMILES for 5-(2-nitrophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is O=C1CCCC2=C1C(c1ccccc1[N+](=O)[O-])Nc1ccc3ccccc3c12.
What is the InChIKey of 5-(2-nitrophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
The InChIKey is LAUNDXXEUVCXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3/c26-20-11-5-9-17-21-15-7-2-1-6-14(15)12-13-18(21)24-23(22(17)20)16-8-3-4-10-19(16)25(27)28/h1-4,6-8,10,12-13,23-24H,5,9,11H2.
What are the key properties of 5-(2-nitrophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one?
5-(2-nitrophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one has a molecular weight of 370.41 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitrophenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one is sourced from PubChem (CID 4219274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).