9,9-dimethyl-12-(4-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one

C25H22N2O3 — CID 3112933

IUPAC9,9-dimethyl-12-(4-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H22N2O3/c1-25(2)13-20-24(21(28)14-25)22(16-7-10-17(11-8-16)27(29)30)23-18-6-4-3-5-15(18)9-12-19(23)26-20/h3-12,22,26H,13-14H2,1-2H3
InChIKeyHHYWDJNNVCCUOM-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.95
Rot. Bonds2

About 9,9-dimethyl-12-(4-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one

9,9-dimethyl-12-(4-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one (PubChem CID 3112933) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 9,9-dimethyl-12-(4-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one.

Molecular Properties

Compound Name9,9-dimethyl-12-(4-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
PubChem CID3112933
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name9,9-dimethyl-12-(4-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H22N2O3/c1-25(2)13-20-24(21(28)14-25)22(16-7-10-17(11-8-16)27(29)30)23-18-6-4-3-5-15(18)9-12-19(23)26-20/h3-12,22,26H,13-14H2,1-2H3
InChIKeyHHYWDJNNVCCUOM-UHFFFAOYSA-N
XLogP5.95
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 ≤ 55.95
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 9,9-dimethyl-12-(4-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
The IUPAC name of 9,9-dimethyl-12-(4-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one (CID 3112933) is 9,9-dimethyl-12-(4-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one.
What is the SMILES notation for 9,9-dimethyl-12-(4-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
The canonical SMILES for 9,9-dimethyl-12-(4-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one is CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1C2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 9,9-dimethyl-12-(4-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
The InChIKey is HHYWDJNNVCCUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-25(2)13-20-24(21(28)14-25)22(16-7-10-17(11-8-16)27(29)30)23-18-6-4-3-5-15(18)9-12-19(23)26-20/h3-12,22,26H,13-14H2,1-2H3.
What are the key properties of 9,9-dimethyl-12-(4-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
9,9-dimethyl-12-(4-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one has a molecular weight of 398.46 g/mol, XLogP of 5.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-12-(4-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one is sourced from PubChem (CID 3112933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).