5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile

C11H10ClNO2 — CID 117320984

IUPAC5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
SMILESCCc1c(C#N)cc2c(c1Cl)OCCO2
InChIInChI=1S/C11H10ClNO2/c1-2-8-7(6-13)5-9-11(10(8)12)15-4-3-14-9/h5H,2-4H2,1H3
InChIKeyQTNOSHKCMYHLIO-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.55
Rot. Bonds1

About 5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile

5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile (PubChem CID 117320984) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
PubChem CID117320984
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
SMILESCCc1c(C#N)cc2c(c1Cl)OCCO2
InChIInChI=1S/C11H10ClNO2/c1-2-8-7(6-13)5-9-11(10(8)12)15-4-3-14-9/h5H,2-4H2,1H3
InChIKeyQTNOSHKCMYHLIO-UHFFFAOYSA-N
XLogP2.55
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-bromo-5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine
CID 84714678
7-ethyl-2,3-dihydro-1,4-benzodioxine-5-carbonitrile
CID 139502379
5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117281368
2-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
CID 117392753
8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117348044
3-(5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
CID 117423040
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117291504
2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
CID 84791663
1-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxymethanamine
CID 117361151
2-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 84702910
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 84702911
6-ethyl-2,3-dihydro-1,4-benzodioxine-5,7-diol
CID 90370994

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The IUPAC name of 5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile (CID 117320984) is 5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile.
What is the SMILES notation for 5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The canonical SMILES for 5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile is CCc1c(C#N)cc2c(c1Cl)OCCO2.
What is the InChIKey of 5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
The InChIKey is QTNOSHKCMYHLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-2-8-7(6-13)5-9-11(10(8)12)15-4-3-14-9/h5H,2-4H2,1H3.
What are the key properties of 5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile?
5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile has a molecular weight of 223.66 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile is sourced from PubChem (CID 117320984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).