2-(3-methyl-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C16H22N2O3 — CID 81097901

IUPAC2-(3-methyl-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1cc(N2CCC3(O)CCCCC3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O3/c1-12-10-14(5-6-15(12)18(20)21)17-9-8-16(19)7-3-2-4-13(16)11-17/h5-6,10,13,19H,2-4,7-9,11H2,1H3
InChIKeyYVPOYWVXELLKRW-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.03
Rot. Bonds2

About 2-(3-methyl-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-(3-methyl-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81097901) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-(3-methyl-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(3-methyl-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81097901
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-(3-methyl-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCc1cc(N2CCC3(O)CCCCC3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O3/c1-12-10-14(5-6-15(12)18(20)21)17-9-8-16(19)7-3-2-4-13(16)11-17/h5-6,10,13,19H,2-4,7-9,11H2,1H3
InChIKeyYVPOYWVXELLKRW-UHFFFAOYSA-N
XLogP3.03
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(3-methyl-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-methylbenzenecarbothioamide
CID 81273043
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
(3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
CID 26597625
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
2-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 110018843
methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate
CID 112731130
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
2-(6-chloro-4-nitro-2-pyridinyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 103888983
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 81107513
2-[(2-nitrophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81107766
2-[6-(aminomethyl)-3-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 115487103
1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
CID 165348222

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(3-methyl-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81097901) is 2-(3-methyl-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(3-methyl-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(3-methyl-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is Cc1cc(N2CCC3(O)CCCCC3C2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is YVPOYWVXELLKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-10-14(5-6-15(12)18(20)21)17-9-8-16(19)7-3-2-4-13(16)11-17/h5-6,10,13,19H,2-4,7-9,11H2,1H3.
What are the key properties of 2-(3-methyl-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(3-methyl-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 290.36 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81097901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).