2-(5-methylhexan-3-yl)-5-nitroisoquinolin-1-one

C16H20N2O3 — CID 58227595

IUPAC2-(5-methylhexan-3-yl)-5-nitroisoquinolin-1-one
SMILESCCC(CC(C)C)n1ccc2c([N+](=O)[O-])cccc2c1=O
InChIInChI=1S/C16H20N2O3/c1-4-12(10-11(2)3)17-9-8-13-14(16(17)19)6-5-7-15(13)18(20)21/h5-9,11-12H,4,10H2,1-3H3
InChIKeyLYHJKDVEPOIMTH-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.91
Rot. Bonds5

About 2-(5-methylhexan-3-yl)-5-nitroisoquinolin-1-one

2-(5-methylhexan-3-yl)-5-nitroisoquinolin-1-one (PubChem CID 58227595) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(5-methylhexan-3-yl)-5-nitroisoquinolin-1-one.

Molecular Properties

Compound Name2-(5-methylhexan-3-yl)-5-nitroisoquinolin-1-one
PubChem CID58227595
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-(5-methylhexan-3-yl)-5-nitroisoquinolin-1-one
SMILESCCC(CC(C)C)n1ccc2c([N+](=O)[O-])cccc2c1=O
InChIInChI=1S/C16H20N2O3/c1-4-12(10-11(2)3)17-9-8-13-14(16(17)19)6-5-7-15(13)18(20)21/h5-9,11-12H,4,10H2,1-3H3
InChIKeyLYHJKDVEPOIMTH-UHFFFAOYSA-N
XLogP3.91
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhexan-3-yl)-5-nitroisoquinolin-1-one?
The IUPAC name of 2-(5-methylhexan-3-yl)-5-nitroisoquinolin-1-one (CID 58227595) is 2-(5-methylhexan-3-yl)-5-nitroisoquinolin-1-one.
What is the SMILES notation for 2-(5-methylhexan-3-yl)-5-nitroisoquinolin-1-one?
The canonical SMILES for 2-(5-methylhexan-3-yl)-5-nitroisoquinolin-1-one is CCC(CC(C)C)n1ccc2c([N+](=O)[O-])cccc2c1=O.
What is the InChIKey of 2-(5-methylhexan-3-yl)-5-nitroisoquinolin-1-one?
The InChIKey is LYHJKDVEPOIMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-12(10-11(2)3)17-9-8-13-14(16(17)19)6-5-7-15(13)18(20)21/h5-9,11-12H,4,10H2,1-3H3.
What are the key properties of 2-(5-methylhexan-3-yl)-5-nitroisoquinolin-1-one?
2-(5-methylhexan-3-yl)-5-nitroisoquinolin-1-one has a molecular weight of 288.35 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhexan-3-yl)-5-nitroisoquinolin-1-one is sourced from PubChem (CID 58227595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).