6-ethoxy-1,3-benzodioxole-5-carbonitrile

C10H9NO3 — CID 130132312

IUPAC6-ethoxy-1,3-benzodioxole-5-carbonitrile
SMILESCCOc1cc2c(cc1C#N)OCO2
InChIInChI=1S/C10H9NO3/c1-2-12-8-4-10-9(13-6-14-10)3-7(8)5-11/h3-4H,2,6H2,1H3
InChIKeyKZOUKKAAVUZMAU-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.69
Rot. Bonds2

About 6-ethoxy-1,3-benzodioxole-5-carbonitrile

6-ethoxy-1,3-benzodioxole-5-carbonitrile (PubChem CID 130132312) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 6-ethoxy-1,3-benzodioxole-5-carbonitrile.

Molecular Properties

Compound Name6-ethoxy-1,3-benzodioxole-5-carbonitrile
PubChem CID130132312
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name6-ethoxy-1,3-benzodioxole-5-carbonitrile
SMILESCCOc1cc2c(cc1C#N)OCO2
InChIInChI=1S/C10H9NO3/c1-2-12-8-4-10-9(13-6-14-10)3-7(8)5-11/h3-4H,2,6H2,1H3
InChIKeyKZOUKKAAVUZMAU-UHFFFAOYSA-N
XLogP1.69
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-ethoxybenzonitrile
CID 22721189
3-(6-ethoxy-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile
CID 2974015
(1R)-1-(6-ethoxy-1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 66517333
6-bromo-1,3-benzodioxole-5-carbonitrile
CID 2764398
(2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid
CID 66510751
1-[6-(cyclopropylmethoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011820
2-amino-3-ethoxybenzonitrile
CID 82014474
2-ethoxy-4-methylsulfonylbenzonitrile
CID 59169927
2-(1,3-benzodioxol-5-yloxymethyl)-4-fluorobenzonitrile
CID 103759935
4-cyano-3-ethoxybenzenesulfonamide
CID 5021737
2-ethoxy-4-isocyanatobenzonitrile
CID 169353655
4-cyano-3-ethoxybenzenesulfonyl chloride
CID 55280879

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-1,3-benzodioxole-5-carbonitrile?
The IUPAC name of 6-ethoxy-1,3-benzodioxole-5-carbonitrile (CID 130132312) is 6-ethoxy-1,3-benzodioxole-5-carbonitrile.
What is the SMILES notation for 6-ethoxy-1,3-benzodioxole-5-carbonitrile?
The canonical SMILES for 6-ethoxy-1,3-benzodioxole-5-carbonitrile is CCOc1cc2c(cc1C#N)OCO2.
What is the InChIKey of 6-ethoxy-1,3-benzodioxole-5-carbonitrile?
The InChIKey is KZOUKKAAVUZMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-2-12-8-4-10-9(13-6-14-10)3-7(8)5-11/h3-4H,2,6H2,1H3.
What are the key properties of 6-ethoxy-1,3-benzodioxole-5-carbonitrile?
6-ethoxy-1,3-benzodioxole-5-carbonitrile has a molecular weight of 191.19 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-1,3-benzodioxole-5-carbonitrile is sourced from PubChem (CID 130132312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).