1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitrophenoxy)ethanone

C17H16N2O4 — CID 717250

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitrophenoxy)ethanone
SMILESO=C(COc1ccccc1[N+](=O)[O-])N1CCCc2ccccc21
InChIInChI=1S/C17H16N2O4/c20-17(12-23-16-10-4-3-9-15(16)19(21)22)18-11-5-7-13-6-1-2-8-14(13)18/h1-4,6,8-10H,5,7,11-12H2
InChIKeyKMKQARXKNSHHIJ-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.95
Rot. Bonds4

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitrophenoxy)ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitrophenoxy)ethanone (PubChem CID 717250) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitrophenoxy)ethanone
PubChem CID717250
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitrophenoxy)ethanone
SMILESO=C(COc1ccccc1[N+](=O)[O-])N1CCCc2ccccc21
InChIInChI=1S/C17H16N2O4/c20-17(12-23-16-10-4-3-9-15(16)19(21)22)18-11-5-7-13-6-1-2-8-14(13)18/h1-4,6,8-10H,5,7,11-12H2
InChIKeyKMKQARXKNSHHIJ-UHFFFAOYSA-N
XLogP2.95
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.95
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'}

Analyze 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitrophenoxy)ethanone 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

4-(2-Piperidin-1-ylethyl)-7-propyl-1,4-benzoxazin-3-one
CID 59630032
7-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-4-methyl-4H-benzo[1,4]oxazin-3-one
CID 10573576
(E)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 1927436
4-(4-Methoxy-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 1431724
1-(3,4-dihydroquinolin-1(2H)-yl)-2-(o-tolyloxy)ethanone
CID 724133
1-[(3-Methylphenoxy)acetyl]-1,2,3,4-tetrahydroquinoline
CID 668306
4H-1,4-Benzoxazine-4-acetamide,2,3-dihydro-N-(2-methoxy-5-methylphenyl)-6-methyl-3-oxo-(9CI)
CID 1455749
N-[2-(cyclohexen-1-yl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 2500325
N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 2568109
2-[3-(2-Nitrophenoxy)propyl]-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 2948811
N-(2,6-Dimethyl-phenyl)-2-(2-methyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetamide
CID 3224951
4-(4-fluorobenzyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one
CID 3227582

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitrophenoxy)ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitrophenoxy)ethanone (CID 717250) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitrophenoxy)ethanone is O=C(COc1ccccc1[N+](=O)[O-])N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitrophenoxy)ethanone?
The InChIKey is KMKQARXKNSHHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c20-17(12-23-16-10-4-3-9-15(16)19(21)22)18-11-5-7-13-6-1-2-8-14(13)18/h1-4,6,8-10H,5,7,11-12H2.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitrophenoxy)ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitrophenoxy)ethanone has a molecular weight of 312.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitrophenoxy)ethanone is sourced from PubChem (CID 717250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).