1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone

C17H21ClN2O4 — CID 78622749

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1CCCC2CCCCC21
InChIInChI=1S/C17H21ClN2O4/c18-13-7-8-16(15(10-13)20(22)23)24-11-17(21)19-9-3-5-12-4-1-2-6-14(12)19/h7-8,10,12,14H,1-6,9,11H2
InChIKeyJTOPYZAAJZUCIA-UHFFFAOYSA-N
MW352.82 g/mol
LogP3.81
Rot. Bonds4

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone (PubChem CID 78622749) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone
PubChem CID78622749
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1CCCC2CCCCC21
InChIInChI=1S/C17H21ClN2O4/c18-13-7-8-16(15(10-13)20(22)23)24-11-17(21)19-9-3-5-12-4-1-2-6-14(12)19/h7-8,10,12,14H,1-6,9,11H2
InChIKeyJTOPYZAAJZUCIA-UHFFFAOYSA-N
XLogP3.81
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 53.81
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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Related Compounds

1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-chloro-4-nitrophenoxy)ethanone
CID 8587626
(2S)-1-[3-(4-chloro-2-nitrophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366270
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 9290442
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 78801167
2-(2,4-dichlorophenoxy)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1103949
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone
CID 82752358
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286327
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342348
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone
CID 11926117
2-(4-chloro-2-nitrophenoxy)-N-(1-cyclopropylpiperidin-4-yl)acetamide
CID 38931003
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-2-nitrophenoxy)propan-1-one;hydrochloride
CID 119634609

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone (CID 78622749) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone is O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone?
The InChIKey is JTOPYZAAJZUCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c18-13-7-8-16(15(10-13)20(22)23)24-11-17(21)19-9-3-5-12-4-1-2-6-14(12)19/h7-8,10,12,14H,1-6,9,11H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone has a molecular weight of 352.82 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone is sourced from PubChem (CID 78622749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).