2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one

C25H22N2O3 — CID 2883809

IUPAC2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1cc3ccccc3cc1NC2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H22N2O3/c1-25(2)13-20-19-11-15-6-3-4-7-16(15)12-21(19)26-24(23(20)22(28)14-25)17-8-5-9-18(10-17)27(29)30/h3-12,24,26H,13-14H2,1-2H3
InChIKeyRHCBWLYCGVYQIA-UHFFFAOYSA-N
MW398.46 g/mol
LogP6.06
Rot. Bonds2

About 2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one

2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one (PubChem CID 2883809) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one
PubChem CID2883809
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1cc3ccccc3cc1NC2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H22N2O3/c1-25(2)13-20-19-11-15-6-3-4-7-16(15)12-21(19)26-24(23(20)22(28)14-25)17-8-5-9-18(10-17)27(29)30/h3-12,24,26H,13-14H2,1-2H3
InChIKeyRHCBWLYCGVYQIA-UHFFFAOYSA-N
XLogP6.06
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 56.06
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 2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one?
The IUPAC name of 2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one (CID 2883809) is 2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one.
What is the SMILES notation for 2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one?
The canonical SMILES for 2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one is CC1(C)CC(=O)C2=C(C1)c1cc3ccccc3cc1NC2c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one?
The InChIKey is RHCBWLYCGVYQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-25(2)13-20-19-11-15-6-3-4-7-16(15)12-21(19)26-24(23(20)22(28)14-25)17-8-5-9-18(10-17)27(29)30/h3-12,24,26H,13-14H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one?
2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one has a molecular weight of 398.46 g/mol, XLogP of 6.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one is sourced from PubChem (CID 2883809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).