(4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C15H19ClN2O2 — CID 102727517

IUPAC(4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=[N+]([O-])c1c(Cl)cccc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H19ClN2O2/c16-12-7-3-9-14(15(12)18(19)20)17-10-4-6-11-5-1-2-8-13(11)17/h3,7,9,11,13H,1-2,4-6,8,10H2/t11-,13-/m1/s1
InChIKeyZCKXMZRUPBOEIO-DGCLKSJQSA-N
MW294.78 g/mol
LogP4.41
Rot. Bonds2

About (4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 102727517) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is (4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID102727517
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name(4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESO=[N+]([O-])c1c(Cl)cccc1N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H19ClN2O2/c16-12-7-3-9-14(15(12)18(19)20)17-10-4-6-11-5-1-2-8-13(11)17/h3,7,9,11,13H,1-2,4-6,8,10H2/t11-,13-/m1/s1
InChIKeyZCKXMZRUPBOEIO-DGCLKSJQSA-N
XLogP4.41
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.41
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-(3-chloro-2-nitrophenyl)-2-pyrrolidin-2-ylpyrrolidine
CID 104839330
(3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 104839303
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid
CID 82752623
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline
CID 82751240
[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-chlorophenyl]methanamine
CID 43628404
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-chlorophenyl]ethanamine
CID 63782406
2-(3-chloro-2-nitrophenyl)-2-azabicyclo[2.2.1]heptane
CID 104838905
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]-N-methylmethanamine
CID 102727313
1-(3-chloro-2-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 104838828
1-(2-chloro-6-nitrophenyl)sulfonyl-2-cyclopentylpyrrolidine
CID 47956379
N-[[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-chlorophenyl]methyl]ethanamine
CID 102727329
4-(3-chloro-2-nitrophenyl)-1,4-thiazinane 1-oxide
CID 104838904

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 102727517) is (4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is O=[N+]([O-])c1c(Cl)cccc1N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is ZCKXMZRUPBOEIO-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c16-12-7-3-9-14(15(12)18(19)20)17-10-4-6-11-5-1-2-8-13(11)17/h3,7,9,11,13H,1-2,4-6,8,10H2/t11-,13-/m1/s1.
What are the key properties of (4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 294.78 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 102727517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).