2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C16H21BrN2O2 — CID 107080648

IUPAC2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc(N2CCC3CCCCC3C2)c(CBr)c1
InChIInChI=1S/C16H21BrN2O2/c17-10-14-9-15(19(20)21)5-6-16(14)18-8-7-12-3-1-2-4-13(12)11-18/h5-6,9,12-13H,1-4,7-8,10-11H2
InChIKeyOJRGUVHYTRNXBS-UHFFFAOYSA-N
MW353.26 g/mol
LogP4.51
Rot. Bonds3

About 2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 107080648) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID107080648
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc(N2CCC3CCCCC3C2)c(CBr)c1
InChIInChI=1S/C16H21BrN2O2/c17-10-14-9-15(19(20)21)5-6-16(14)18-8-7-12-3-1-2-4-13(12)11-18/h5-6,9,12-13H,1-4,7-8,10-11H2
InChIKeyOJRGUVHYTRNXBS-UHFFFAOYSA-N
XLogP4.51
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine
CID 107079018
1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine
CID 107083888
4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine
CID 107085435
1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63164290
1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine
CID 43122181
[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol
CID 79918815
1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione
CID 129185501
[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 9225484
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-fluorophenyl]-N-methylmethanamine
CID 43620568
7-[2-(bromomethyl)-4-nitrophenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 107084091

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 107080648) is 2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is O=[N+]([O-])c1ccc(N2CCC3CCCCC3C2)c(CBr)c1.
What is the InChIKey of 2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is OJRGUVHYTRNXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c17-10-14-9-15(19(20)21)5-6-16(14)18-8-7-12-3-1-2-4-13(12)11-18/h5-6,9,12-13H,1-4,7-8,10-11H2.
What are the key properties of 2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 353.26 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 107080648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).