2-(5,7-dimethoxy-3,4-dioxo-1,2-dihydronaphthalen-2-yl)acetonitrile

C14H13NO4 — CID 101467916

IUPAC2-(5,7-dimethoxy-3,4-dioxo-1,2-dihydronaphthalen-2-yl)acetonitrile
SMILESCOc1cc2c(c(OC)c1)C(=O)C(=O)C(CC#N)C2
InChIInChI=1S/C14H13NO4/c1-18-10-6-9-5-8(3-4-15)13(16)14(17)12(9)11(7-10)19-2/h6-8H,3,5H2,1-2H3
InChIKeyFEXHUDASENKDRV-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.54
Rot. Bonds3

About 2-(5,7-dimethoxy-3,4-dioxo-1,2-dihydronaphthalen-2-yl)acetonitrile

2-(5,7-dimethoxy-3,4-dioxo-1,2-dihydronaphthalen-2-yl)acetonitrile (PubChem CID 101467916) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-(5,7-dimethoxy-3,4-dioxo-1,2-dihydronaphthalen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5,7-dimethoxy-3,4-dioxo-1,2-dihydronaphthalen-2-yl)acetonitrile
PubChem CID101467916
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name2-(5,7-dimethoxy-3,4-dioxo-1,2-dihydronaphthalen-2-yl)acetonitrile
SMILESCOc1cc2c(c(OC)c1)C(=O)C(=O)C(CC#N)C2
InChIInChI=1S/C14H13NO4/c1-18-10-6-9-5-8(3-4-15)13(16)14(17)12(9)11(7-10)19-2/h6-8H,3,5H2,1-2H3
InChIKeyFEXHUDASENKDRV-UHFFFAOYSA-N
XLogP1.54
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile
CID 19092198
2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,7-dimethoxy-2,3-dihydroinden-1-one bromide
CID 20636786
6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one
CID 71373264
5,7-dimethoxy-3H-2-benzofuran-1-one
CID 7314397
6,8-dimethoxy-3,4-dihydro-2H-naphthalen-1-one;ethane;propane
CID 143278523
2-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrothiochromen-2-yl)acetonitrile
CID 21435207
3-ethyl-1-hydroxy-6,8-dimethoxy-9-oxo-10H-anthracene-2-carboxylic acid
CID 10980786
3-[methyl-[(2,4,6-trimethoxyphenyl)methyl]amino]propanenitrile
CID 115231000
1,3,8-trimethoxy-6-methylanthracene-9,10-dione
CID 7330510
3-(5,7-dimethoxy-1H-indol-3-yl)propanenitrile
CID 82495071
2-(3-aminopropyl)-6,8-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 94694165
2,3-diethyl-5,7-dimethoxynaphthalene-1,4-dione
CID 101063620

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethoxy-3,4-dioxo-1,2-dihydronaphthalen-2-yl)acetonitrile?
The IUPAC name of 2-(5,7-dimethoxy-3,4-dioxo-1,2-dihydronaphthalen-2-yl)acetonitrile (CID 101467916) is 2-(5,7-dimethoxy-3,4-dioxo-1,2-dihydronaphthalen-2-yl)acetonitrile.
What is the SMILES notation for 2-(5,7-dimethoxy-3,4-dioxo-1,2-dihydronaphthalen-2-yl)acetonitrile?
The canonical SMILES for 2-(5,7-dimethoxy-3,4-dioxo-1,2-dihydronaphthalen-2-yl)acetonitrile is COc1cc2c(c(OC)c1)C(=O)C(=O)C(CC#N)C2.
What is the InChIKey of 2-(5,7-dimethoxy-3,4-dioxo-1,2-dihydronaphthalen-2-yl)acetonitrile?
The InChIKey is FEXHUDASENKDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-18-10-6-9-5-8(3-4-15)13(16)14(17)12(9)11(7-10)19-2/h6-8H,3,5H2,1-2H3.
What are the key properties of 2-(5,7-dimethoxy-3,4-dioxo-1,2-dihydronaphthalen-2-yl)acetonitrile?
2-(5,7-dimethoxy-3,4-dioxo-1,2-dihydronaphthalen-2-yl)acetonitrile has a molecular weight of 259.26 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethoxy-3,4-dioxo-1,2-dihydronaphthalen-2-yl)acetonitrile is sourced from PubChem (CID 101467916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).