2-(6-chloro-4-nitro-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C14H18ClN3O3 — CID 103888983

IUPAC2-(6-chloro-4-nitro-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO=[N+]([O-])c1cc(Cl)nc(N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C14H18ClN3O3/c15-12-7-11(18(20)21)8-13(16-12)17-6-5-14(19)4-2-1-3-10(14)9-17/h7-8,10,19H,1-6,9H2
InChIKeyQSYACTMJDYKFIW-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.77
Rot. Bonds2

About 2-(6-chloro-4-nitro-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-(6-chloro-4-nitro-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 103888983) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-(6-chloro-4-nitro-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(6-chloro-4-nitro-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID103888983
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name2-(6-chloro-4-nitro-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESO=[N+]([O-])c1cc(Cl)nc(N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C14H18ClN3O3/c15-12-7-11(18(20)21)8-13(16-12)17-6-5-14(19)4-2-1-3-10(14)9-17/h7-8,10,19H,1-6,9H2
InChIKeyQSYACTMJDYKFIW-UHFFFAOYSA-N
XLogP2.77
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(6-chloro-4-nitro-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Related Compounds

2-(2-amino-6-chloropyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115050
2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81108646
2-chloro-6-(4,4-dimethylpiperidin-1-yl)-4-nitropyridine
CID 113346468
2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81100488
2-chloro-6-(3-methoxypiperidin-1-yl)-4-nitropyridine
CID 113346471
2-chloro-6-(3-methoxy-4-methylpiperidin-1-yl)-4-nitropyridine
CID 102675166
2-(3-methyl-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097901
2-chloro-6-(3-ethoxypiperidin-1-yl)-4-nitropyridine
CID 103886477
1-(6-chloro-4-nitro-2-pyridinyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150503
1-(6-chloro-4-nitro-2-pyridinyl)-4-ethylpiperazine
CID 103886373
1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone
CID 113345967
[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 1423910

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4-nitro-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(6-chloro-4-nitro-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 103888983) is 2-(6-chloro-4-nitro-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(6-chloro-4-nitro-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(6-chloro-4-nitro-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is O=[N+]([O-])c1cc(Cl)nc(N2CCC3(O)CCCCC3C2)c1.
What is the InChIKey of 2-(6-chloro-4-nitro-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is QSYACTMJDYKFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c15-12-7-11(18(20)21)8-13(16-12)17-6-5-14(19)4-2-1-3-10(14)9-17/h7-8,10,19H,1-6,9H2.
What are the key properties of 2-(6-chloro-4-nitro-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(6-chloro-4-nitro-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 311.77 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4-nitro-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 103888983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).