2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-nitrosoisoquinolin-1-one

C18H14N2O4 — CID 89014611

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-nitrosoisoquinolin-1-one
SMILESO=Nc1cccc2c(=O)n(Cc3ccc4c(c3)OCCO4)ccc12
InChIInChI=1S/C18H14N2O4/c21-18-14-2-1-3-15(19-22)13(14)6-7-20(18)11-12-4-5-16-17(10-12)24-9-8-23-16/h1-7,10H,8-9,11H2
InChIKeyYCBLRGNRABYKLR-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.22
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-nitrosoisoquinolin-1-one

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-nitrosoisoquinolin-1-one (PubChem CID 89014611) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-nitrosoisoquinolin-1-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-nitrosoisoquinolin-1-one
PubChem CID89014611
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-nitrosoisoquinolin-1-one
SMILESO=Nc1cccc2c(=O)n(Cc3ccc4c(c3)OCCO4)ccc12
InChIInChI=1S/C18H14N2O4/c21-18-14-2-1-3-15(19-22)13(14)6-7-20(18)11-12-4-5-16-17(10-12)24-9-8-23-16/h1-7,10H,8-9,11H2
InChIKeyYCBLRGNRABYKLR-UHFFFAOYSA-N
XLogP3.22
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3-hydroxypropanoyl)isoquinolin-1-one
CID 58270443
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-(3-methylbutyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507244
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507243
2-cycloheptyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507211
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-1,2,4-triazol-5-one
CID 141340431
N-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]acetamide
CID 66508988
11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501632
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
CID 95917617
11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66507304
11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508704
8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507278
2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66501542

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-nitrosoisoquinolin-1-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-nitrosoisoquinolin-1-one (CID 89014611) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-nitrosoisoquinolin-1-one.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-nitrosoisoquinolin-1-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-nitrosoisoquinolin-1-one is O=Nc1cccc2c(=O)n(Cc3ccc4c(c3)OCCO4)ccc12.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-nitrosoisoquinolin-1-one?
The InChIKey is YCBLRGNRABYKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c21-18-14-2-1-3-15(19-22)13(14)6-7-20(18)11-12-4-5-16-17(10-12)24-9-8-23-16/h1-7,10H,8-9,11H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-nitrosoisoquinolin-1-one?
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-nitrosoisoquinolin-1-one has a molecular weight of 322.32 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-nitrosoisoquinolin-1-one is sourced from PubChem (CID 89014611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).