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

C17H21ClN2O4 — CID 8587626

IUPAC1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-chloro-4-nitrophenoxy)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Cl)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C17H21ClN2O4/c18-14-10-13(20(22)23)7-8-16(14)24-11-17(21)19-9-3-5-12-4-1-2-6-15(12)19/h7-8,10,12,15H,1-6,9,11H2/t12-,15+/m0/s1
InChIKeyBFBOBSNWEVCVHH-SWLSCSKDSA-N
MW352.82 g/mol
LogP3.81
Rot. Bonds4

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

1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-chloro-4-nitrophenoxy)ethanone (PubChem CID 8587626) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-chloro-4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-chloro-4-nitrophenoxy)ethanone
PubChem CID8587626
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-chloro-4-nitrophenoxy)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1Cl)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C17H21ClN2O4/c18-14-10-13(20(22)23)7-8-16(14)24-11-17(21)19-9-3-5-12-4-1-2-6-15(12)19/h7-8,10,12,15H,1-6,9,11H2/t12-,15+/m0/s1
InChIKeyBFBOBSNWEVCVHH-SWLSCSKDSA-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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-chloro-2-nitrophenoxy)ethanone
CID 78622749
2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 55849111
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9338936
2-(2-chloro-4-nitrophenoxy)-N-cycloheptylacetamide
CID 4314611
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone
CID 73071668
2-(2-chloro-4-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263902
2-(2-chloro-4-nitrophenoxy)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7865886
2-(2-chloro-4-nitrophenoxy)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7865889
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one
CID 60605793
[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-(2,4-dichlorophenoxy)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1103949
2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-cyclopropylethyl]acetamide
CID 8587870

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-chloro-4-nitrophenoxy)ethanone?
The IUPAC name of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-chloro-4-nitrophenoxy)ethanone (CID 8587626) is 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-chloro-4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-chloro-4-nitrophenoxy)ethanone?
The canonical SMILES for 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-chloro-4-nitrophenoxy)ethanone is O=C(COc1ccc([N+](=O)[O-])cc1Cl)N1CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-chloro-4-nitrophenoxy)ethanone?
The InChIKey is BFBOBSNWEVCVHH-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c18-14-10-13(20(22)23)7-8-16(14)24-11-17(21)19-9-3-5-12-4-1-2-6-15(12)19/h7-8,10,12,15H,1-6,9,11H2/t12-,15+/m0/s1.
What are the key properties of 1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-chloro-4-nitrophenoxy)ethanone?
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-chloro-4-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-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-chloro-4-nitrophenoxy)ethanone is sourced from PubChem (CID 8587626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).