(12S)-9,9-dimethyl-12-(3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one

C25H22N2O3 — CID 1361132

IUPAC(12S)-9,9-dimethyl-12-(3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H22N2O3/c1-25(2)13-20-24(21(28)14-25)22(16-7-5-8-17(12-16)27(29)30)23-18-9-4-3-6-15(18)10-11-19(23)26-20/h3-12,22,26H,13-14H2,1-2H3/t22-/m0/s1
InChIKeyIMCSTOUGZDWKJG-QFIPXVFZSA-N
MW398.46 g/mol
LogP5.95
Rot. Bonds2

About (12S)-9,9-dimethyl-12-(3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one

(12S)-9,9-dimethyl-12-(3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one (PubChem CID 1361132) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (12S)-9,9-dimethyl-12-(3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one.

Molecular Properties

Compound Name(12S)-9,9-dimethyl-12-(3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
PubChem CID1361132
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name(12S)-9,9-dimethyl-12-(3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H22N2O3/c1-25(2)13-20-24(21(28)14-25)22(16-7-5-8-17(12-16)27(29)30)23-18-9-4-3-6-15(18)10-11-19(23)26-20/h3-12,22,26H,13-14H2,1-2H3/t22-/m0/s1
InChIKeyIMCSTOUGZDWKJG-QFIPXVFZSA-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 (12S)-9,9-dimethyl-12-(3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
The IUPAC name of (12S)-9,9-dimethyl-12-(3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one (CID 1361132) is (12S)-9,9-dimethyl-12-(3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one.
What is the SMILES notation for (12S)-9,9-dimethyl-12-(3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
The canonical SMILES for (12S)-9,9-dimethyl-12-(3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one is CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (12S)-9,9-dimethyl-12-(3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
The InChIKey is IMCSTOUGZDWKJG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-25(2)13-20-24(21(28)14-25)22(16-7-5-8-17(12-16)27(29)30)23-18-9-4-3-6-15(18)10-11-19(23)26-20/h3-12,22,26H,13-14H2,1-2H3/t22-/m0/s1.
What are the key properties of (12S)-9,9-dimethyl-12-(3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one?
(12S)-9,9-dimethyl-12-(3-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 (12S)-9,9-dimethyl-12-(3-nitrophenyl)-7,8,10,12-tetrahydrobenzo[a]acridin-11-one is sourced from PubChem (CID 1361132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).