1-ethyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one

C17H17N3O3 — CID 133459327

IUPAC1-ethyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one
SMILESCCN1C(=O)CCc2cc(Nc3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C17H17N3O3/c1-2-19-16-9-6-14(11-12(16)3-10-17(19)21)18-13-4-7-15(8-5-13)20(22)23/h4-9,11,18H,2-3,10H2,1H3
InChIKeyRXAMHYMGOQIILJ-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.64
Rot. Bonds4

About 1-ethyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one

1-ethyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one (PubChem CID 133459327) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-ethyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-ethyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one
PubChem CID133459327
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name1-ethyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one
SMILESCCN1C(=O)CCc2cc(Nc3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C17H17N3O3/c1-2-19-16-9-6-14(11-12(16)3-10-17(19)21)18-13-4-7-15(8-5-13)20(22)23/h4-9,11,18H,2-3,10H2,1H3
InChIKeyRXAMHYMGOQIILJ-UHFFFAOYSA-N
XLogP3.64
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.64
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 1-ethyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-ethyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one (CID 133459327) is 1-ethyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-ethyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-ethyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one is CCN1C(=O)CCc2cc(Nc3ccc([N+](=O)[O-])cc3)ccc21.
What is the InChIKey of 1-ethyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one?
The InChIKey is RXAMHYMGOQIILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-2-19-16-9-6-14(11-12(16)3-10-17(19)21)18-13-4-7-15(8-5-13)20(22)23/h4-9,11,18H,2-3,10H2,1H3.
What are the key properties of 1-ethyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one?
1-ethyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one has a molecular weight of 311.34 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-(4-nitroanilino)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 133459327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).