8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile

C12H12ClNO2 — CID 117348044

IUPAC8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
SMILESCCc1c(C#N)c(Cl)cc2c1OCCCO2
InChIInChI=1S/C12H12ClNO2/c1-2-8-9(7-14)10(13)6-11-12(8)16-5-3-4-15-11/h6H,2-5H2,1H3
InChIKeyIHLUGBDELDYFAJ-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.94
Rot. Bonds1

About 8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile

8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile (PubChem CID 117348044) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
PubChem CID117348044
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
SMILESCCc1c(C#N)c(Cl)cc2c1OCCCO2
InChIInChI=1S/C12H12ClNO2/c1-2-8-9(7-14)10(13)6-11-12(8)16-5-3-4-15-11/h6H,2-5H2,1H3
InChIKeyIHLUGBDELDYFAJ-UHFFFAOYSA-N
XLogP2.94
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117320977
7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile
CID 117299589
5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117320984
3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanal
CID 117454548
2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117452481
3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid
CID 117497875
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile
CID 84789371
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
(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 84691494
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine
CID 117422934
3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine
CID 117403455

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile?
The IUPAC name of 8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile (CID 117348044) is 8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile.
What is the SMILES notation for 8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile?
The canonical SMILES for 8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile is CCc1c(C#N)c(Cl)cc2c1OCCCO2.
What is the InChIKey of 8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile?
The InChIKey is IHLUGBDELDYFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-2-8-9(7-14)10(13)6-11-12(8)16-5-3-4-15-11/h6H,2-5H2,1H3.
What are the key properties of 8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile?
8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile has a molecular weight of 237.69 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile is sourced from PubChem (CID 117348044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).