3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol

C15H18N2O3 — CID 63200945

IUPAC3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol
SMILESCC(C)(C)C(O)Cc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H18N2O3/c1-15(2,3)14(18)8-10-4-5-13(17(19)20)12-9-16-7-6-11(10)12/h4-7,9,14,18H,8H2,1-3H3
InChIKeyQOVHNGLLXDEDGK-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.09
Rot. Bonds3

About 3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol

3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol (PubChem CID 63200945) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol.

Molecular Properties

Compound Name3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol
PubChem CID63200945
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol
SMILESCC(C)(C)C(O)Cc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H18N2O3/c1-15(2,3)14(18)8-10-4-5-13(17(19)20)12-9-16-7-6-11(10)12/h4-7,9,14,18H,8H2,1-3H3
InChIKeyQOVHNGLLXDEDGK-UHFFFAOYSA-N
XLogP3.09
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.09
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

3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine
CID 63196644
5-(2-bromopropyl)-8-nitroisoquinoline
CID 63202876
3-(8-nitroisoquinolin-5-yl)butan-2-ol
CID 55161828
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
3-(8-nitroisoquinolin-5-yl)pentan-2-ol
CID 63201328
3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol
CID 64541070
N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 51210539
2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 64914144
(1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol
CID 94497975
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol?
The IUPAC name of 3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol (CID 63200945) is 3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol.
What is the SMILES notation for 3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol?
The canonical SMILES for 3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol is CC(C)(C)C(O)Cc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of 3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol?
The InChIKey is QOVHNGLLXDEDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-15(2,3)14(18)8-10-4-5-13(17(19)20)12-9-16-7-6-11(10)12/h4-7,9,14,18H,8H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol?
3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol has a molecular weight of 274.32 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol is sourced from PubChem (CID 63200945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).