3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropanenitrile

C12H11NO5 — CID 91973386

IUPAC3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropanenitrile
SMILESCOc1cc(C(=O)CC#N)c(OC)c2c1OCO2
InChIInChI=1S/C12H11NO5/c1-15-9-5-7(8(14)3-4-13)10(16-2)12-11(9)17-6-18-12/h5H,3,6H2,1-2H3
InChIKeyQKUNKDXWHUQKSS-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.53
Rot. Bonds4

About 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropanenitrile

3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropanenitrile (PubChem CID 91973386) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropanenitrile
PubChem CID91973386
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropanenitrile
SMILESCOc1cc(C(=O)CC#N)c(OC)c2c1OCO2
InChIInChI=1S/C12H11NO5/c1-15-9-5-7(8(14)3-4-13)10(16-2)12-11(9)17-6-18-12/h5H,3,6H2,1-2H3
InChIKeyQKUNKDXWHUQKSS-UHFFFAOYSA-N
XLogP1.53
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-cyano-7-methoxy-1,3-benzodioxol-4-yl) acetate
CID 46949718
1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 122413489
N-(3-cyano-5-methyl-2,3-dihydrothiophen-2-yl)-4,7-dimethoxy-1,3-benzodioxole-5-carboxamide
CID 169006752
4,7-dimethoxy-5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 15559838
2-(4-bromo-7-methoxy-1,3-benzodioxol-5-yl)acetonitrile
CID 53465742
1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylbutane-1,4-dione
CID 90363491
6-ethyl-5,8-dimethoxy-2,3-dihydro-1,4-benzodioxine
CID 130420635
methyl 7-methoxy-4-[7-methoxy-5-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylate
CID 175675443
(E)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 16767189
(6-acetyl-5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl) acetate
CID 13337441
2-(6,7-dimethoxy-2,3-dihydro-1-benzofuran-4-yl)acetonitrile
CID 10680376
1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-sulfanylethanone
CID 116829944

Frequently Asked Questions

What is the IUPAC name of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropanenitrile (CID 91973386) is 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropanenitrile is COc1cc(C(=O)CC#N)c(OC)c2c1OCO2.
What is the InChIKey of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropanenitrile?
The InChIKey is QKUNKDXWHUQKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-15-9-5-7(8(14)3-4-13)10(16-2)12-11(9)17-6-18-12/h5H,3,6H2,1-2H3.
What are the key properties of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropanenitrile?
3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropanenitrile has a molecular weight of 249.22 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropanenitrile is sourced from PubChem (CID 91973386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).