5-(2-bromopentan-3-yl)-8-nitroisoquinoline

C14H15BrN2O2 — CID 55163389

IUPAC5-(2-bromopentan-3-yl)-8-nitroisoquinoline
SMILESCCC(c1ccc([N+](=O)[O-])c2cnccc12)C(C)Br
InChIInChI=1S/C14H15BrN2O2/c1-3-10(9(2)15)11-4-5-14(17(18)19)13-8-16-7-6-12(11)13/h4-10H,3H2,1-2H3
InChIKeyVRKOFLUHPCEIGY-UHFFFAOYSA-N
MW323.19 g/mol
LogP4.42
Rot. Bonds4

About 5-(2-bromopentan-3-yl)-8-nitroisoquinoline

5-(2-bromopentan-3-yl)-8-nitroisoquinoline (PubChem CID 55163389) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 5-(2-bromopentan-3-yl)-8-nitroisoquinoline.

Molecular Properties

Compound Name5-(2-bromopentan-3-yl)-8-nitroisoquinoline
PubChem CID55163389
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name5-(2-bromopentan-3-yl)-8-nitroisoquinoline
SMILESCCC(c1ccc([N+](=O)[O-])c2cnccc12)C(C)Br
InChIInChI=1S/C14H15BrN2O2/c1-3-10(9(2)15)11-4-5-14(17(18)19)13-8-16-7-6-12(11)13/h4-10H,3H2,1-2H3
InChIKeyVRKOFLUHPCEIGY-UHFFFAOYSA-N
XLogP4.42
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 54.42
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-(8-nitroisoquinolin-5-yl)pentan-2-ol
CID 63201328
2-(8-nitroisoquinolin-5-yl)pentan-3-ol
CID 55222309
3-(8-nitroisoquinolin-5-yl)butan-2-ol
CID 55161828
5-(2-bromopropyl)-8-nitroisoquinoline
CID 63202876
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
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141503
4-(2-bromopentan-3-yl)-3-nitrobenzenesulfonamide
CID 55163390
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromopentan-3-yl)-8-nitroisoquinoline?
The IUPAC name of 5-(2-bromopentan-3-yl)-8-nitroisoquinoline (CID 55163389) is 5-(2-bromopentan-3-yl)-8-nitroisoquinoline.
What is the SMILES notation for 5-(2-bromopentan-3-yl)-8-nitroisoquinoline?
The canonical SMILES for 5-(2-bromopentan-3-yl)-8-nitroisoquinoline is CCC(c1ccc([N+](=O)[O-])c2cnccc12)C(C)Br.
What is the InChIKey of 5-(2-bromopentan-3-yl)-8-nitroisoquinoline?
The InChIKey is VRKOFLUHPCEIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-3-10(9(2)15)11-4-5-14(17(18)19)13-8-16-7-6-12(11)13/h4-10H,3H2,1-2H3.
What are the key properties of 5-(2-bromopentan-3-yl)-8-nitroisoquinoline?
5-(2-bromopentan-3-yl)-8-nitroisoquinoline has a molecular weight of 323.19 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromopentan-3-yl)-8-nitroisoquinoline is sourced from PubChem (CID 55163389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).