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

C14H16N2O3 — CID 55222309

IUPAC2-(8-nitroisoquinolin-5-yl)pentan-3-ol
SMILESCCC(O)C(C)c1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C14H16N2O3/c1-3-14(17)9(2)10-4-5-13(16(18)19)12-8-15-7-6-11(10)12/h4-9,14,17H,3H2,1-2H3
InChIKeyXUISMGOPQSAGHF-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.02
Rot. Bonds4

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

2-(8-nitroisoquinolin-5-yl)pentan-3-ol (PubChem CID 55222309) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-(8-nitroisoquinolin-5-yl)pentan-3-ol.

Molecular Properties

Compound Name2-(8-nitroisoquinolin-5-yl)pentan-3-ol
PubChem CID55222309
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-(8-nitroisoquinolin-5-yl)pentan-3-ol
SMILESCCC(O)C(C)c1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C14H16N2O3/c1-3-14(17)9(2)10-4-5-13(16(18)19)12-8-15-7-6-11(10)12/h4-9,14,17H,3H2,1-2H3
InChIKeyXUISMGOPQSAGHF-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

3-(8-nitroisoquinolin-5-yl)butan-2-ol
CID 55161828
3-(8-nitroisoquinolin-5-yl)pentan-2-ol
CID 63201328
5-(2-bromopentan-3-yl)-8-nitroisoquinoline
CID 55163389
1-(5-nitroisoquinolin-8-yl)ethanol
CID 167328366
4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one
CID 63196807
S-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate
CID 171876863
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
5-(2-bromopropyl)-8-nitroisoquinoline
CID 63202876
2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 64914144
2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol
CID 55222310
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol
CID 63200945

Frequently Asked Questions

What is the IUPAC name of 2-(8-nitroisoquinolin-5-yl)pentan-3-ol?
The IUPAC name of 2-(8-nitroisoquinolin-5-yl)pentan-3-ol (CID 55222309) is 2-(8-nitroisoquinolin-5-yl)pentan-3-ol.
What is the SMILES notation for 2-(8-nitroisoquinolin-5-yl)pentan-3-ol?
The canonical SMILES for 2-(8-nitroisoquinolin-5-yl)pentan-3-ol is CCC(O)C(C)c1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of 2-(8-nitroisoquinolin-5-yl)pentan-3-ol?
The InChIKey is XUISMGOPQSAGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-14(17)9(2)10-4-5-13(16(18)19)12-8-15-7-6-11(10)12/h4-9,14,17H,3H2,1-2H3.
What are the key properties of 2-(8-nitroisoquinolin-5-yl)pentan-3-ol?
2-(8-nitroisoquinolin-5-yl)pentan-3-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 2-(8-nitroisoquinolin-5-yl)pentan-3-ol is sourced from PubChem (CID 55222309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).