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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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).