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

C10H8ClNO2 — CID 117299589

IUPAC7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile
SMILESN#Cc1c(Cl)ccc2c1OCCCO2
InChIInChI=1S/C10H8ClNO2/c11-8-2-3-9-10(7(8)6-12)14-5-1-4-13-9/h2-3H,1,4-5H2
InChIKeyIGJZXAUSENQACU-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.37
Rot. Bonds

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

7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile (PubChem CID 117299589) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is 7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile.

Molecular Properties

Compound Name7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile
PubChem CID117299589
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile
SMILESN#Cc1c(Cl)ccc2c1OCCCO2
InChIInChI=1S/C10H8ClNO2/c11-8-2-3-9-10(7(8)6-12)14-5-1-4-13-9/h2-3H,1,4-5H2
InChIKeyIGJZXAUSENQACU-UHFFFAOYSA-N
XLogP2.37
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile
CID 117388063
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117320977
8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117348044
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile
CID 84789371
3-chloro-5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1,2-thiazole-4-carbonitrile
CID 133385513
3,6,9,12-tetraoxatricyclo[6.4.2.02,7]tetradeca-1,7,13-triene
CID 54006719
7-methyl-2,3,4,5-tetrahydro-1-benzoxepine-6-carbonitrile
CID 101424758
6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 105466347
6-chloro-5-(oxiran-2-ylmethoxy)-2,3-dihydro-1,4-benzodioxine
CID 12578815
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropan-1-amine
CID 117351921
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 117325928
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
CID 117425099

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile?
The IUPAC name of 7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile (CID 117299589) is 7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile.
What is the SMILES notation for 7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile?
The canonical SMILES for 7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile is N#Cc1c(Cl)ccc2c1OCCCO2.
What is the InChIKey of 7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile?
The InChIKey is IGJZXAUSENQACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c11-8-2-3-9-10(7(8)6-12)14-5-1-4-13-9/h2-3H,1,4-5H2.
What are the key properties of 7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile?
7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile has a molecular weight of 209.63 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile is sourced from PubChem (CID 117299589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).