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

C11H10ClNO2 — CID 117320977

IUPAC8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
SMILESCc1c(C#N)c(Cl)cc2c1OCCCO2
InChIInChI=1S/C11H10ClNO2/c1-7-8(6-13)9(12)5-10-11(7)15-4-2-3-14-10/h5H,2-4H2,1H3
InChIKeyDUDPEBNNSYDMIF-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.68
Rot. Bonds

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

8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile (PubChem CID 117320977) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
PubChem CID117320977
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
SMILESCc1c(C#N)c(Cl)cc2c1OCCCO2
InChIInChI=1S/C11H10ClNO2/c1-7-8(6-13)9(12)5-10-11(7)15-4-2-3-14-10/h5H,2-4H2,1H3
InChIKeyDUDPEBNNSYDMIF-UHFFFAOYSA-N
XLogP2.68
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117348044
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 84680580
2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117392870
7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile
CID 117299589
(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 84691494
2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117358661
5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117281368
4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117452512
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile
CID 84789371
8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492672
6-chloro-4-propan-2-yl-1,3-benzodioxole-5-carbonitrile
CID 117320980
1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine
CID 117478248

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile?
The IUPAC name of 8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile (CID 117320977) is 8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile.
What is the SMILES notation for 8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile?
The canonical SMILES for 8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile is Cc1c(C#N)c(Cl)cc2c1OCCCO2.
What is the InChIKey of 8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile?
The InChIKey is DUDPEBNNSYDMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-7-8(6-13)9(12)5-10-11(7)15-4-2-3-14-10/h5H,2-4H2,1H3.
What are the key properties of 8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile?
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile has a molecular weight of 223.66 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile is sourced from PubChem (CID 117320977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).