7-ethyl-2,3-dihydro-1,4-benzodioxine-5-carbonitrile

C11H11NO2 — CID 139502379

IUPAC7-ethyl-2,3-dihydro-1,4-benzodioxine-5-carbonitrile
SMILESCCc1cc(C#N)c2c(c1)OCCO2
InChIInChI=1S/C11H11NO2/c1-2-8-5-9(7-12)11-10(6-8)13-3-4-14-11/h5-6H,2-4H2,1H3
InChIKeyGNWSUPDSECRYRL-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.89
Rot. Bonds1

About 7-ethyl-2,3-dihydro-1,4-benzodioxine-5-carbonitrile

7-ethyl-2,3-dihydro-1,4-benzodioxine-5-carbonitrile (PubChem CID 139502379) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 7-ethyl-2,3-dihydro-1,4-benzodioxine-5-carbonitrile.

Molecular Properties

Compound Name7-ethyl-2,3-dihydro-1,4-benzodioxine-5-carbonitrile
PubChem CID139502379
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name7-ethyl-2,3-dihydro-1,4-benzodioxine-5-carbonitrile
SMILESCCc1cc(C#N)c2c(c1)OCCO2
InChIInChI=1S/C11H11NO2/c1-2-8-5-9(7-12)11-10(6-8)13-3-4-14-11/h5-6H,2-4H2,1H3
InChIKeyGNWSUPDSECRYRL-UHFFFAOYSA-N
XLogP1.89
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117320984
5-tert-butyl-7-ethyl-2,3-dihydro-1,4-benzodioxine
CID 71106542
5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117281368
8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117348044
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
CID 75481902
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117291504
3-tert-butyl-5-ethyl-2-hydroxybenzonitrile
CID 117291785
11,24-diethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
CID 3355803
6-ethyl-2,3-dihydro-1,4-benzodioxine-5,7-diol
CID 90370994
5-ethyl-1-benzothiophene-7-carbonitrile
CID 129148901
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanamine
CID 43143868
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2,3-dihydro-1,4-benzodioxine-5-carbonitrile?
The IUPAC name of 7-ethyl-2,3-dihydro-1,4-benzodioxine-5-carbonitrile (CID 139502379) is 7-ethyl-2,3-dihydro-1,4-benzodioxine-5-carbonitrile.
What is the SMILES notation for 7-ethyl-2,3-dihydro-1,4-benzodioxine-5-carbonitrile?
The canonical SMILES for 7-ethyl-2,3-dihydro-1,4-benzodioxine-5-carbonitrile is CCc1cc(C#N)c2c(c1)OCCO2.
What is the InChIKey of 7-ethyl-2,3-dihydro-1,4-benzodioxine-5-carbonitrile?
The InChIKey is GNWSUPDSECRYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-2-8-5-9(7-12)11-10(6-8)13-3-4-14-11/h5-6H,2-4H2,1H3.
What are the key properties of 7-ethyl-2,3-dihydro-1,4-benzodioxine-5-carbonitrile?
7-ethyl-2,3-dihydro-1,4-benzodioxine-5-carbonitrile has a molecular weight of 189.21 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2,3-dihydro-1,4-benzodioxine-5-carbonitrile is sourced from PubChem (CID 139502379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).