7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile

C11H10BrNO — CID 82245030

IUPAC7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile
SMILESN#CC1CCCOc2ccc(Br)cc21
InChIInChI=1S/C11H10BrNO/c12-9-3-4-11-10(6-9)8(7-13)2-1-5-14-11/h3-4,6,8H,1-2,5H2
InChIKeyXSAMZJSPFYFXIZ-UHFFFAOYSA-N
MW252.11 g/mol
LogP3.23
Rot. Bonds

About 7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile

7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile (PubChem CID 82245030) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile.

Molecular Properties

Compound Name7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile
PubChem CID82245030
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile
SMILESN#CC1CCCOc2ccc(Br)cc21
InChIInChI=1S/C11H10BrNO/c12-9-3-4-11-10(6-9)8(7-13)2-1-5-14-11/h3-4,6,8H,1-2,5H2
InChIKeyXSAMZJSPFYFXIZ-UHFFFAOYSA-N
XLogP3.23
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile
CID 82241513
(4S)-3,4-dihydro-2H-chromene-4-carbonitrile
CID 51669858
(6-bromo-3,4-dihydro-2H-chromen-4-yl)carbamic acid
CID 18448605
2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]benzonitrile
CID 43762427
2-[4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]phenyl]acetonitrile
CID 43786452
(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine
CID 82245482
6-bromo-N-tert-butylsulfanyl-3,4-dihydro-2H-chromen-4-amine
CID 166094073
8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid
CID 82247533
5-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-fluorobenzonitrile
CID 62316798
2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy]ethanol
CID 131472643
1-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanamine
CID 82247422
N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide
CID 167888581

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile?
The IUPAC name of 7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile (CID 82245030) is 7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile.
What is the SMILES notation for 7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile?
The canonical SMILES for 7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile is N#CC1CCCOc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile?
The InChIKey is XSAMZJSPFYFXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c12-9-3-4-11-10(6-9)8(7-13)2-1-5-14-11/h3-4,6,8H,1-2,5H2.
What are the key properties of 7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile?
7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile has a molecular weight of 252.11 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile is sourced from PubChem (CID 82245030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).