2-[(2R)-3-methylbutan-2-yl]-5-nitroisoquinolin-1-one

C14H16N2O3 — CID 173172798

IUPAC2-[(2R)-3-methylbutan-2-yl]-5-nitroisoquinolin-1-one
SMILESCC(C)[C@@H](C)n1ccc2c([N+](=O)[O-])cccc2c1=O
InChIInChI=1S/C14H16N2O3/c1-9(2)10(3)15-8-7-11-12(14(15)17)5-4-6-13(11)16(18)19/h4-10H,1-3H3/t10-/m1/s1
InChIKeyIAQDURHRVJRTKF-SNVBAGLBSA-N
MW260.29 g/mol
LogP3.13
Rot. Bonds3

About 2-[(2R)-3-methylbutan-2-yl]-5-nitroisoquinolin-1-one

2-[(2R)-3-methylbutan-2-yl]-5-nitroisoquinolin-1-one (PubChem CID 173172798) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[(2R)-3-methylbutan-2-yl]-5-nitroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(2R)-3-methylbutan-2-yl]-5-nitroisoquinolin-1-one
PubChem CID173172798
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[(2R)-3-methylbutan-2-yl]-5-nitroisoquinolin-1-one
SMILESCC(C)[C@@H](C)n1ccc2c([N+](=O)[O-])cccc2c1=O
InChIInChI=1S/C14H16N2O3/c1-9(2)10(3)15-8-7-11-12(14(15)17)5-4-6-13(11)16(18)19/h4-10H,1-3H3/t10-/m1/s1
InChIKeyIAQDURHRVJRTKF-SNVBAGLBSA-N
XLogP3.13
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.13
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

2-(5-methylhexan-3-yl)-5-nitroisoquinolin-1-one
CID 58227595
[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate
CID 59515745
ethane;3-nitro-1-propan-2-ylpyridin-2-one
CID 142524003
3-methyl-1-(4-nitroindol-1-yl)butan-2-one
CID 79396035
ethane;1-methyl-4-nitroindole
CID 143310904
4-(5-nitro-1-oxoisoquinolin-2-yl)piperidine-1-carboxylic acid
CID 69022024
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-nitroisoquinolin-1-one
CID 58270428
1-(2-methylpropyl)-3-nitropyridin-2-one
CID 90225152
1,5,9-trinitrotriphenylene
CID 86227277
1-(4-methylpentyl)-4-nitroindole
CID 116623453
1-nitronaphthalene;hydrate
CID 174470741
1-nitro-5-[4-(5-nitronaphthalen-1-yl)buta-1,3-diynyl]naphthalene
CID 101207854

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-methylbutan-2-yl]-5-nitroisoquinolin-1-one?
The IUPAC name of 2-[(2R)-3-methylbutan-2-yl]-5-nitroisoquinolin-1-one (CID 173172798) is 2-[(2R)-3-methylbutan-2-yl]-5-nitroisoquinolin-1-one.
What is the SMILES notation for 2-[(2R)-3-methylbutan-2-yl]-5-nitroisoquinolin-1-one?
The canonical SMILES for 2-[(2R)-3-methylbutan-2-yl]-5-nitroisoquinolin-1-one is CC(C)[C@@H](C)n1ccc2c([N+](=O)[O-])cccc2c1=O.
What is the InChIKey of 2-[(2R)-3-methylbutan-2-yl]-5-nitroisoquinolin-1-one?
The InChIKey is IAQDURHRVJRTKF-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(2)10(3)15-8-7-11-12(14(15)17)5-4-6-13(11)16(18)19/h4-10H,1-3H3/t10-/m1/s1.
What are the key properties of 2-[(2R)-3-methylbutan-2-yl]-5-nitroisoquinolin-1-one?
2-[(2R)-3-methylbutan-2-yl]-5-nitroisoquinolin-1-one has a molecular weight of 260.29 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-methylbutan-2-yl]-5-nitroisoquinolin-1-one is sourced from PubChem (CID 173172798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).