4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one

C15H16N2O3 — CID 63196807

IUPAC4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one
SMILESCC(=O)C(c1ccc([N+](=O)[O-])c2cnccc12)C(C)C
InChIInChI=1S/C15H16N2O3/c1-9(2)15(10(3)18)12-4-5-14(17(19)20)13-8-16-7-6-11(12)13/h4-9,15H,1-3H3
InChIKeyCZOAQNKDWINYJO-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.47
Rot. Bonds4

About 4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one

4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one (PubChem CID 63196807) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one.

Molecular Properties

Compound Name4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one
PubChem CID63196807
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one
SMILESCC(=O)C(c1ccc([N+](=O)[O-])c2cnccc12)C(C)C
InChIInChI=1S/C15H16N2O3/c1-9(2)15(10(3)18)12-4-5-14(17(19)20)13-8-16-7-6-11(12)13/h4-9,15H,1-3H3
InChIKeyCZOAQNKDWINYJO-UHFFFAOYSA-N
XLogP3.47
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
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
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
5-(2-bromopentan-3-yl)-8-nitroisoquinoline
CID 55163389
S-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate
CID 171876863
5-(2-bromopropyl)-8-nitroisoquinoline
CID 63202876
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-ol
CID 63200945
2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 64914144
2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 62676610
N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide
CID 51160095

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one?
The IUPAC name of 4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one (CID 63196807) is 4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one.
What is the SMILES notation for 4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one?
The canonical SMILES for 4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one is CC(=O)C(c1ccc([N+](=O)[O-])c2cnccc12)C(C)C.
What is the InChIKey of 4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one?
The InChIKey is CZOAQNKDWINYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-9(2)15(10(3)18)12-4-5-14(17(19)20)13-8-16-7-6-11(12)13/h4-9,15H,1-3H3.
What are the key properties of 4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one?
4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one has a molecular weight of 272.30 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one is sourced from PubChem (CID 63196807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).