1-ethyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one

C16H19N3O4 — CID 3823994

IUPAC1-ethyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one
SMILESCCn1c(=O)c([N+](=O)[O-])c(NCC2CCCO2)c2ccccc21
InChIInChI=1S/C16H19N3O4/c1-2-18-13-8-4-3-7-12(13)14(15(16(18)20)19(21)22)17-10-11-6-5-9-23-11/h3-4,7-8,11,17H,2,5-6,9-10H2,1H3
InChIKeyHBBBFUILSMIJBM-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.52
Rot. Bonds5

About 1-ethyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one

1-ethyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one (PubChem CID 3823994) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-ethyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one.

Molecular Properties

Compound Name1-ethyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one
PubChem CID3823994
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name1-ethyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one
SMILESCCn1c(=O)c([N+](=O)[O-])c(NCC2CCCO2)c2ccccc21
InChIInChI=1S/C16H19N3O4/c1-2-18-13-8-4-3-7-12(13)14(15(16(18)20)19(21)22)17-10-11-6-5-9-23-11/h3-4,7-8,11,17H,2,5-6,9-10H2,1H3
InChIKeyHBBBFUILSMIJBM-UHFFFAOYSA-N
XLogP2.52
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-ethyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3-nitro-4-(((tetrahydrofuran-2-yl)methyl)amino)quinolin-2(1H)-one
CID 2879555
1-Methyl-3-nitro-4-phenethylamino-1H-quinolin-2-one
CID 2877555
4-(Butylamino)-1-methyl-3-nitroquinolin-2-one
CID 2877741
(E)-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5350457
2-methyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 667348
N~2~-(2-methyl-5-nitrophenyl)-N~2~-(methylsulfonyl)-N~1~-(tetrahydro-2-furanylmethyl)glycinamide
CID 2949107
(E)-3-(2-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5737754
1-Ethyl-4-(ethylamino)-3-nitroquinolin-2-one
CID 3710097
1-Ethyl-4-morpholin-4-yl-3-nitroquinolin-2-one
CID 2918698
4-((2-(dimethylamino)ethyl)amino)-1-ethyl-3-nitroquinolin-2(1H)-one
CID 2919017
1-ethyl-3-nitro-4-(phenethylamino)quinolin-2(1H)-one
CID 2919056
1-benzyl-4-(morpholin-4-yl)-3-nitroquinolin-2(1H)-one
CID 2919133

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one?
The IUPAC name of 1-ethyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one (CID 3823994) is 1-ethyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one.
What is the SMILES notation for 1-ethyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one?
The canonical SMILES for 1-ethyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one is CCn1c(=O)c([N+](=O)[O-])c(NCC2CCCO2)c2ccccc21.
What is the InChIKey of 1-ethyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one?
The InChIKey is HBBBFUILSMIJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-2-18-13-8-4-3-7-12(13)14(15(16(18)20)19(21)22)17-10-11-6-5-9-23-11/h3-4,7-8,11,17H,2,5-6,9-10H2,1H3.
What are the key properties of 1-ethyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one?
1-ethyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one has a molecular weight of 317.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-nitro-4-(oxolan-2-ylmethylamino)quinolin-2-one is sourced from PubChem (CID 3823994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).