10,10-dimethyl-7-(3-nitrophenyl)-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one

C25H22N2O3 — CID 15947314

IUPAC10,10-dimethyl-7-(3-nitrophenyl)-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)C2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H22N2O3/c1-25(2)13-20-23(21(28)14-25)22(16-7-5-8-17(12-16)27(29)30)19-11-10-15-6-3-4-9-18(15)24(19)26-20/h3-12,22,26H,13-14H2,1-2H3
InChIKeyYPBCNLOWIQSSAG-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.95
Rot. Bonds2

About 10,10-dimethyl-7-(3-nitrophenyl)-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one

10,10-dimethyl-7-(3-nitrophenyl)-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one (PubChem CID 15947314) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 10,10-dimethyl-7-(3-nitrophenyl)-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one.

Molecular Properties

Compound Name10,10-dimethyl-7-(3-nitrophenyl)-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one
PubChem CID15947314
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name10,10-dimethyl-7-(3-nitrophenyl)-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)C2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H22N2O3/c1-25(2)13-20-23(21(28)14-25)22(16-7-5-8-17(12-16)27(29)30)19-11-10-15-6-3-4-9-18(15)24(19)26-20/h3-12,22,26H,13-14H2,1-2H3
InChIKeyYPBCNLOWIQSSAG-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 10,10-dimethyl-7-(3-nitrophenyl)-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one?
The IUPAC name of 10,10-dimethyl-7-(3-nitrophenyl)-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one (CID 15947314) is 10,10-dimethyl-7-(3-nitrophenyl)-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one.
What is the SMILES notation for 10,10-dimethyl-7-(3-nitrophenyl)-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one?
The canonical SMILES for 10,10-dimethyl-7-(3-nitrophenyl)-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)C2c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 10,10-dimethyl-7-(3-nitrophenyl)-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one?
The InChIKey is YPBCNLOWIQSSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-25(2)13-20-23(21(28)14-25)22(16-7-5-8-17(12-16)27(29)30)19-11-10-15-6-3-4-9-18(15)24(19)26-20/h3-12,22,26H,13-14H2,1-2H3.
What are the key properties of 10,10-dimethyl-7-(3-nitrophenyl)-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one?
10,10-dimethyl-7-(3-nitrophenyl)-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-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 10,10-dimethyl-7-(3-nitrophenyl)-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one is sourced from PubChem (CID 15947314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).