2-methyl-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione

C18H15NO2 — CID 90671759

IUPAC2-methyl-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione
SMILESCC1CCc2ncc3c(c2C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C18H15NO2/c1-10-6-7-15-13(8-10)16-14(9-19-15)17(20)11-4-2-3-5-12(11)18(16)21/h2-5,9-10H,6-8H2,1H3
InChIKeyXSZWSMIBHRPDSV-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.98
Rot. Bonds

About 2-methyl-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione

2-methyl-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione (PubChem CID 90671759) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-methyl-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione.

Molecular Properties

Compound Name2-methyl-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione
PubChem CID90671759
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name2-methyl-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione
SMILESCC1CCc2ncc3c(c2C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C18H15NO2/c1-10-6-7-15-13(8-10)16-14(9-19-15)17(20)11-4-2-3-5-12(11)18(16)21/h2-5,9-10H,6-8H2,1H3
InChIKeyXSZWSMIBHRPDSV-UHFFFAOYSA-N
XLogP2.98
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione?
The IUPAC name of 2-methyl-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione (CID 90671759) is 2-methyl-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione.
What is the SMILES notation for 2-methyl-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione?
The canonical SMILES for 2-methyl-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione is CC1CCc2ncc3c(c2C1)C(=O)c1ccccc1C3=O.
What is the InChIKey of 2-methyl-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione?
The InChIKey is XSZWSMIBHRPDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-10-6-7-15-13(8-10)16-14(9-19-15)17(20)11-4-2-3-5-12(11)18(16)21/h2-5,9-10H,6-8H2,1H3.
What are the key properties of 2-methyl-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione?
2-methyl-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione has a molecular weight of 277.32 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,2,3,4-tetrahydrobenzo[j]phenanthridine-7,12-dione is sourced from PubChem (CID 90671759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).