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

C10H8BrNO2 — CID 117388063

IUPAC7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile
SMILESN#Cc1c(Br)ccc2c1OCCCO2
InChIInChI=1S/C10H8BrNO2/c11-8-2-3-9-10(7(8)6-12)14-5-1-4-13-9/h2-3H,1,4-5H2
InChIKeyHIBLBXPWXHPBRP-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.48
Rot. Bonds

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

7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile (PubChem CID 117388063) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile.

Molecular Properties

Compound Name7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile
PubChem CID117388063
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile
SMILESN#Cc1c(Br)ccc2c1OCCCO2
InChIInChI=1S/C10H8BrNO2/c11-8-2-3-9-10(7(8)6-12)14-5-1-4-13-9/h2-3H,1,4-5H2
InChIKeyHIBLBXPWXHPBRP-UHFFFAOYSA-N
XLogP2.48
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile
CID 117299589
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol
CID 117458874
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117320977
3,6,9,12-tetraoxatricyclo[6.4.2.02,7]tetradeca-1,7,13-triene
CID 54006719
8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117348044
2-bromo-6-(1,3,2-dioxaborinan-2-yl)benzonitrile
CID 167311812
7-methyl-2,3,4,5-tetrahydro-1-benzoxepine-6-carbonitrile
CID 101424758
2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 117460641
8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 84712846
6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 82402915
7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxine-5-carbonitrile
CID 117284928
2,6-dibromobenzonitrile
CID 12683209

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile?
The IUPAC name of 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile (CID 117388063) is 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile.
What is the SMILES notation for 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile?
The canonical SMILES for 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile is N#Cc1c(Br)ccc2c1OCCCO2.
What is the InChIKey of 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile?
The InChIKey is HIBLBXPWXHPBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/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-bromo-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile?
7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile has a molecular weight of 254.08 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile is sourced from PubChem (CID 117388063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).