5-(2-bromopropyl)-8-nitroisoquinoline

C12H11BrN2O2 — CID 63202876

IUPAC5-(2-bromopropyl)-8-nitroisoquinoline
SMILESCC(Br)Cc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C12H11BrN2O2/c1-8(13)6-9-2-3-12(15(16)17)11-7-14-5-4-10(9)11/h2-5,7-8H,6H2,1H3
InChIKeyJHBFHKZYHOQBGQ-UHFFFAOYSA-N
MW295.14 g/mol
LogP3.47
Rot. Bonds3

About 5-(2-bromopropyl)-8-nitroisoquinoline

5-(2-bromopropyl)-8-nitroisoquinoline (PubChem CID 63202876) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 5-(2-bromopropyl)-8-nitroisoquinoline.

Molecular Properties

Compound Name5-(2-bromopropyl)-8-nitroisoquinoline
PubChem CID63202876
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name5-(2-bromopropyl)-8-nitroisoquinoline
SMILESCC(Br)Cc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C12H11BrN2O2/c1-8(13)6-9-2-3-12(15(16)17)11-7-14-5-4-10(9)11/h2-5,7-8H,6H2,1H3
InChIKeyJHBFHKZYHOQBGQ-UHFFFAOYSA-N
XLogP3.47
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine
CID 63196644
3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol
CID 63200945
5-(2-bromopentan-3-yl)-8-nitroisoquinoline
CID 55163389
8-(2-bromopropyl)-5-nitroquinoline
CID 63202831
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
3-(8-nitroisoquinolin-5-yl)pentan-2-ol
CID 63201328
3-(8-nitroisoquinolin-5-yl)butan-2-ol
CID 55161828
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one
CID 63196807
1-(5-nitroisoquinolin-8-yl)ethanol
CID 167328366
2-(8-nitroisoquinolin-5-yl)pentan-3-ol
CID 55222309
2-(8-nitroisoquinolin-5-yl)oxypropan-1-amine
CID 82580497

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromopropyl)-8-nitroisoquinoline?
The IUPAC name of 5-(2-bromopropyl)-8-nitroisoquinoline (CID 63202876) is 5-(2-bromopropyl)-8-nitroisoquinoline.
What is the SMILES notation for 5-(2-bromopropyl)-8-nitroisoquinoline?
The canonical SMILES for 5-(2-bromopropyl)-8-nitroisoquinoline is CC(Br)Cc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of 5-(2-bromopropyl)-8-nitroisoquinoline?
The InChIKey is JHBFHKZYHOQBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-8(13)6-9-2-3-12(15(16)17)11-7-14-5-4-10(9)11/h2-5,7-8H,6H2,1H3.
What are the key properties of 5-(2-bromopropyl)-8-nitroisoquinoline?
5-(2-bromopropyl)-8-nitroisoquinoline has a molecular weight of 295.14 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromopropyl)-8-nitroisoquinoline is sourced from PubChem (CID 63202876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).