5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile

C13H15Br2NO — CID 112621311

IUPAC5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile
SMILESCc1cc(Br)cc(CBr)c1OCCCCC#N
InChIInChI=1S/C13H15Br2NO/c1-10-7-12(15)8-11(9-14)13(10)17-6-4-2-3-5-16/h7-8H,2-4,6,9H2,1H3
InChIKeyKOKZNTXMPXLVNK-UHFFFAOYSA-N
MW361.08 g/mol
LogP4.73
Rot. Bonds6

About 5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile

5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile (PubChem CID 112621311) has the molecular formula C13H15Br2NO and a molecular weight of 361.08 g/mol. Its IUPAC name is 5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile
PubChem CID112621311
Molecular FormulaC13H15Br2NO
Molecular Weight361.08 g/mol
Exact Mass358.95
IUPAC Name5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile
SMILESCc1cc(Br)cc(CBr)c1OCCCCC#N
InChIInChI=1S/C13H15Br2NO/c1-10-7-12(15)8-11(9-14)13(10)17-6-4-2-3-5-16/h7-8H,2-4,6,9H2,1H3
InChIKeyKOKZNTXMPXLVNK-UHFFFAOYSA-N
XLogP4.73
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.08
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile
CID 112620091
5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 115961450
5-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]pentanenitrile
CID 112621576
5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115961536
2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile
CID 112621327
4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
CID 112620093
4-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 112620359
4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 115961537
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064
5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
CID 116616493
5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene
CID 114200337
1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine
CID 104647188

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile?
The IUPAC name of 5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile (CID 112621311) is 5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile.
What is the SMILES notation for 5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile?
The canonical SMILES for 5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile is Cc1cc(Br)cc(CBr)c1OCCCCC#N.
What is the InChIKey of 5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile?
The InChIKey is KOKZNTXMPXLVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO/c1-10-7-12(15)8-11(9-14)13(10)17-6-4-2-3-5-16/h7-8H,2-4,6,9H2,1H3.
What are the key properties of 5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile?
5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile has a molecular weight of 361.08 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile is sourced from PubChem (CID 112621311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).