1-(5-nitroisoquinolin-8-yl)ethanol

C11H10N2O3 — CID 167328366

IUPAC1-(5-nitroisoquinolin-8-yl)ethanol
SMILESCC(O)c1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C11H10N2O3/c1-7(14)8-2-3-11(13(15)16)9-4-5-12-6-10(8)9/h2-7,14H,1H3
InChIKeyIXTROZRSANSDNN-UHFFFAOYSA-N
MW218.21 g/mol
LogP2.20
Rot. Bonds2

About 1-(5-nitroisoquinolin-8-yl)ethanol

1-(5-nitroisoquinolin-8-yl)ethanol (PubChem CID 167328366) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 1-(5-nitroisoquinolin-8-yl)ethanol.

Molecular Properties

Compound Name1-(5-nitroisoquinolin-8-yl)ethanol
PubChem CID167328366
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name1-(5-nitroisoquinolin-8-yl)ethanol
SMILESCC(O)c1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C11H10N2O3/c1-7(14)8-2-3-11(13(15)16)9-4-5-12-6-10(8)9/h2-7,14H,1H3
InChIKeyIXTROZRSANSDNN-UHFFFAOYSA-N
XLogP2.20
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 52.20
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
2-(8-nitroisoquinolin-5-yl)pentan-3-ol
CID 55222309
3-(8-nitroisoquinolin-5-yl)pentan-2-ol
CID 63201328
4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one
CID 63196807
5-(2-bromopentan-3-yl)-8-nitroisoquinoline
CID 55163389
8-chloro-5-nitroisoquinoline
CID 53420876
5-(2-bromopropyl)-8-nitroisoquinoline
CID 63202876
methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141316
2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 64914144
(1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol
CID 94497975
3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid
CID 103140216
3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol
CID 63200945

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitroisoquinolin-8-yl)ethanol?
The IUPAC name of 1-(5-nitroisoquinolin-8-yl)ethanol (CID 167328366) is 1-(5-nitroisoquinolin-8-yl)ethanol.
What is the SMILES notation for 1-(5-nitroisoquinolin-8-yl)ethanol?
The canonical SMILES for 1-(5-nitroisoquinolin-8-yl)ethanol is CC(O)c1ccc([N+](=O)[O-])c2ccncc12.
What is the InChIKey of 1-(5-nitroisoquinolin-8-yl)ethanol?
The InChIKey is IXTROZRSANSDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-7(14)8-2-3-11(13(15)16)9-4-5-12-6-10(8)9/h2-7,14H,1H3.
What are the key properties of 1-(5-nitroisoquinolin-8-yl)ethanol?
1-(5-nitroisoquinolin-8-yl)ethanol has a molecular weight of 218.21 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitroisoquinolin-8-yl)ethanol is sourced from PubChem (CID 167328366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).