2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile

C11H10ClNO2 — CID 84789371

IUPAC2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile
SMILESN#CCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C11H10ClNO2/c12-9-6-8(2-3-13)7-10-11(9)15-5-1-4-14-10/h6-7H,1-2,4-5H2
InChIKeyAHSOPXJMVGEDOZ-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.57
Rot. Bonds1

About 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile (PubChem CID 84789371) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile
PubChem CID84789371
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile
SMILESN#CCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C11H10ClNO2/c12-9-6-8(2-3-13)7-10-11(9)15-5-1-4-14-10/h6-7H,1-2,4-5H2
InChIKeyAHSOPXJMVGEDOZ-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyanomethyl 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate
CID 27610607
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanamine
CID 43143769
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
CID 75481902
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethanol
CID 43417029
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 9261124
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874
2-(7-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84789367
5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanenitrile
CID 119115198
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-1-amine
CID 83007068
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-methylamino]ethanol
CID 60684036
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)-2-ethoxyacetonitrile
CID 66071932

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile?
The IUPAC name of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile (CID 84789371) is 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile.
What is the SMILES notation for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile?
The canonical SMILES for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile is N#CCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile?
The InChIKey is AHSOPXJMVGEDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c12-9-6-8(2-3-13)7-10-11(9)15-5-1-4-14-10/h6-7H,1-2,4-5H2.
What are the key properties of 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile?
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile has a molecular weight of 223.66 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile is sourced from PubChem (CID 84789371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).