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

C17H22N2O3 — CID 73071668

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCCC2CCCCC21
InChIInChI=1S/C17H22N2O3/c20-17(12-13-7-9-15(10-8-13)19(21)22)18-11-3-5-14-4-1-2-6-16(14)18/h7-10,14,16H,1-6,11-12H2
InChIKeyCXSRILHRBNPZBV-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.32
Rot. Bonds3

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

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone (PubChem CID 73071668) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone
PubChem CID73071668
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N1CCCC2CCCCC21
InChIInChI=1S/C17H22N2O3/c20-17(12-13-7-9-15(10-8-13)19(21)22)18-11-3-5-14-4-1-2-6-16(14)18/h7-10,14,16H,1-6,11-12H2
InChIKeyCXSRILHRBNPZBV-UHFFFAOYSA-N
XLogP3.32
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 81483957
1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 86783289
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-(4-nitroanilino)butan-1-one
CID 60605793
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 63255250
2-(4-chlorophenyl)-1-(2-cyclopropylpyrrolidin-1-yl)ethanone
CID 110871785
1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone
CID 1247704
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 107224880
2-(4-nitrophenyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 97318167
1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 55564136
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9338936
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-chloro-4-nitrophenoxy)ethanone
CID 8587626

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-nitrophenyl)ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone (CID 73071668) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone is O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone?
The InChIKey is CXSRILHRBNPZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-17(12-13-7-9-15(10-8-13)19(21)22)18-11-3-5-14-4-1-2-6-16(14)18/h7-10,14,16H,1-6,11-12H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone has a molecular weight of 302.37 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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-nitrophenyl)ethanone is sourced from PubChem (CID 73071668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).