2-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-6,8-dihydroquinolin-5-one

C23H19BrN2O3 — CID 139214348

IUPAC2-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-6,8-dihydroquinolin-5-one
SMILESCC1(C)CC(=O)c2c(-c3ccc([N+](=O)[O-])cc3)cc(-c3ccc(Br)cc3)nc2C1
InChIInChI=1S/C23H19BrN2O3/c1-23(2)12-20-22(21(27)13-23)18(14-5-9-17(10-6-14)26(28)29)11-19(25-20)15-3-7-16(24)8-4-15/h3-11H,12-13H2,1-2H3
InChIKeyISLIQDCKJBWFEV-UHFFFAOYSA-N
MW451.32 g/mol
LogP6.24
Rot. Bonds3

About 2-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-6,8-dihydroquinolin-5-one

2-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-6,8-dihydroquinolin-5-one (PubChem CID 139214348) has the molecular formula C23H19BrN2O3 and a molecular weight of 451.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-6,8-dihydroquinolin-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-6,8-dihydroquinolin-5-one
PubChem CID139214348
Molecular FormulaC23H19BrN2O3
Molecular Weight451.32 g/mol
Exact Mass450.06
IUPAC Name2-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-6,8-dihydroquinolin-5-one
SMILESCC1(C)CC(=O)c2c(-c3ccc([N+](=O)[O-])cc3)cc(-c3ccc(Br)cc3)nc2C1
InChIInChI=1S/C23H19BrN2O3/c1-23(2)12-20-22(21(27)13-23)18(14-5-9-17(10-6-14)26(28)29)11-19(25-20)15-3-7-16(24)8-4-15/h3-11H,12-13H2,1-2H3
InChIKeyISLIQDCKJBWFEV-UHFFFAOYSA-N
XLogP6.24
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 56.24
H-Bond Donors ≤ 50
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-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-6,8-dihydroquinolin-5-one?
The IUPAC name of 2-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-6,8-dihydroquinolin-5-one (CID 139214348) is 2-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-6,8-dihydroquinolin-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-6,8-dihydroquinolin-5-one?
The canonical SMILES for 2-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-6,8-dihydroquinolin-5-one is CC1(C)CC(=O)c2c(-c3ccc([N+](=O)[O-])cc3)cc(-c3ccc(Br)cc3)nc2C1.
What is the InChIKey of 2-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-6,8-dihydroquinolin-5-one?
The InChIKey is ISLIQDCKJBWFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O3/c1-23(2)12-20-22(21(27)13-23)18(14-5-9-17(10-6-14)26(28)29)11-19(25-20)15-3-7-16(24)8-4-15/h3-11H,12-13H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-6,8-dihydroquinolin-5-one?
2-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-6,8-dihydroquinolin-5-one has a molecular weight of 451.32 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-7,7-dimethyl-4-(4-nitrophenyl)-6,8-dihydroquinolin-5-one is sourced from PubChem (CID 139214348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).