3-(8-nitroisoquinolin-5-yl)pentan-2-ol

C14H16N2O3 — CID 63201328

IUPAC3-(8-nitroisoquinolin-5-yl)pentan-2-ol
SMILESCCC(c1ccc([N+](=O)[O-])c2cnccc12)C(C)O
InChIInChI=1S/C14H16N2O3/c1-3-10(9(2)17)11-4-5-14(16(18)19)13-8-15-7-6-12(11)13/h4-10,17H,3H2,1-2H3
InChIKeyAZVLGAGMBJSDSK-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.02
Rot. Bonds4

About 3-(8-nitroisoquinolin-5-yl)pentan-2-ol

3-(8-nitroisoquinolin-5-yl)pentan-2-ol (PubChem CID 63201328) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-(8-nitroisoquinolin-5-yl)pentan-2-ol.

Molecular Properties

Compound Name3-(8-nitroisoquinolin-5-yl)pentan-2-ol
PubChem CID63201328
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-(8-nitroisoquinolin-5-yl)pentan-2-ol
SMILESCCC(c1ccc([N+](=O)[O-])c2cnccc12)C(C)O
InChIInChI=1S/C14H16N2O3/c1-3-10(9(2)17)11-4-5-14(16(18)19)13-8-15-7-6-12(11)13/h4-10,17H,3H2,1-2H3
InChIKeyAZVLGAGMBJSDSK-UHFFFAOYSA-N
XLogP3.02
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-bromopentan-3-yl)-8-nitroisoquinoline
CID 55163389
2-(8-nitroisoquinolin-5-yl)pentan-3-ol
CID 55222309
3-(8-nitroisoquinolin-5-yl)butan-2-ol
CID 55161828
1-(5-nitroisoquinolin-8-yl)ethanol
CID 167328366
4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one
CID 63196807
5-(2-bromopropyl)-8-nitroisoquinoline
CID 63202876
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141503
3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol
CID 64541070
S-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate
CID 171876863
2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 64914144
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221

Frequently Asked Questions

What is the IUPAC name of 3-(8-nitroisoquinolin-5-yl)pentan-2-ol?
The IUPAC name of 3-(8-nitroisoquinolin-5-yl)pentan-2-ol (CID 63201328) is 3-(8-nitroisoquinolin-5-yl)pentan-2-ol.
What is the SMILES notation for 3-(8-nitroisoquinolin-5-yl)pentan-2-ol?
The canonical SMILES for 3-(8-nitroisoquinolin-5-yl)pentan-2-ol is CCC(c1ccc([N+](=O)[O-])c2cnccc12)C(C)O.
What is the InChIKey of 3-(8-nitroisoquinolin-5-yl)pentan-2-ol?
The InChIKey is AZVLGAGMBJSDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-10(9(2)17)11-4-5-14(16(18)19)13-8-15-7-6-12(11)13/h4-10,17H,3H2,1-2H3.
What are the key properties of 3-(8-nitroisoquinolin-5-yl)pentan-2-ol?
3-(8-nitroisoquinolin-5-yl)pentan-2-ol has a molecular weight of 260.29 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-nitroisoquinolin-5-yl)pentan-2-ol is sourced from PubChem (CID 63201328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).