2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-nitroisoquinolin-1-one

C15H16N2O5 — CID 58270428

IUPAC2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-nitroisoquinolin-1-one
SMILESCC1(C)OCC(Cn2ccc3c([N+](=O)[O-])cccc3c2=O)O1
InChIInChI=1S/C15H16N2O5/c1-15(2)21-9-10(22-15)8-16-7-6-11-12(14(16)18)4-3-5-13(11)17(19)20/h3-7,10H,8-9H2,1-2H3
InChIKeyIVGQAUAUIWRDCK-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.06
Rot. Bonds3

About 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-nitroisoquinolin-1-one

2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-nitroisoquinolin-1-one (PubChem CID 58270428) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-nitroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-nitroisoquinolin-1-one
PubChem CID58270428
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-nitroisoquinolin-1-one
SMILESCC1(C)OCC(Cn2ccc3c([N+](=O)[O-])cccc3c2=O)O1
InChIInChI=1S/C15H16N2O5/c1-15(2)21-9-10(22-15)8-16-7-6-11-12(14(16)18)4-3-5-13(11)17(19)20/h3-7,10H,8-9H2,1-2H3
InChIKeyIVGQAUAUIWRDCK-UHFFFAOYSA-N
XLogP2.06
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-nitroisoquinolin-1-one?
The IUPAC name of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-nitroisoquinolin-1-one (CID 58270428) is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-nitroisoquinolin-1-one.
What is the SMILES notation for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-nitroisoquinolin-1-one?
The canonical SMILES for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-nitroisoquinolin-1-one is CC1(C)OCC(Cn2ccc3c([N+](=O)[O-])cccc3c2=O)O1.
What is the InChIKey of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-nitroisoquinolin-1-one?
The InChIKey is IVGQAUAUIWRDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-15(2)21-9-10(22-15)8-16-7-6-11-12(14(16)18)4-3-5-13(11)17(19)20/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-nitroisoquinolin-1-one?
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-nitroisoquinolin-1-one has a molecular weight of 304.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-nitroisoquinolin-1-one is sourced from PubChem (CID 58270428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).