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

C26H24N2O3 — CID 2855102

IUPAC2,2-dimethyl-5-(4-methyl-3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C26H24N2O3/c1-15-8-9-17(12-21(15)28(30)31)25-24-19(13-26(2,3)14-22(24)29)23-18-7-5-4-6-16(18)10-11-20(23)27-25/h4-12,25,27H,13-14H2,1-3H3
InChIKeyUHSLBYVSVQRGIY-UHFFFAOYSA-N
MW412.49 g/mol
LogP6.37
Rot. Bonds2

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

2,2-dimethyl-5-(4-methyl-3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 2855102) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-methyl-3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-methyl-3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID2855102
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name2,2-dimethyl-5-(4-methyl-3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C26H24N2O3/c1-15-8-9-17(12-21(15)28(30)31)25-24-19(13-26(2,3)14-22(24)29)23-18-7-5-4-6-16(18)10-11-20(23)27-25/h4-12,25,27H,13-14H2,1-3H3
InChIKeyUHSLBYVSVQRGIY-UHFFFAOYSA-N
XLogP6.37
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 56.37
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-(4-methyl-3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 2,2-dimethyl-5-(4-methyl-3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 2855102) is 2,2-dimethyl-5-(4-methyl-3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 2,2-dimethyl-5-(4-methyl-3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 2,2-dimethyl-5-(4-methyl-3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is Cc1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-].
What is the InChIKey of 2,2-dimethyl-5-(4-methyl-3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is UHSLBYVSVQRGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-15-8-9-17(12-21(15)28(30)31)25-24-19(13-26(2,3)14-22(24)29)23-18-7-5-4-6-16(18)10-11-20(23)27-25/h4-12,25,27H,13-14H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(4-methyl-3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
2,2-dimethyl-5-(4-methyl-3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 412.49 g/mol, XLogP of 6.37, 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-(4-methyl-3-nitrophenyl)-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 2855102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).