2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile

C10H9Br2NO — CID 112621327

IUPAC2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile
SMILESCc1cc(Br)cc(CBr)c1OCC#N
InChIInChI=1S/C10H9Br2NO/c1-7-4-9(12)5-8(6-11)10(7)14-3-2-13/h4-5H,3,6H2,1H3
InChIKeyZKVLZJKTMJIAQP-UHFFFAOYSA-N
MW319.00 g/mol
LogP3.55
Rot. Bonds3

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

2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile (PubChem CID 112621327) has the molecular formula C10H9Br2NO and a molecular weight of 319.00 g/mol. Its IUPAC name is 2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile
PubChem CID112621327
Molecular FormulaC10H9Br2NO
Molecular Weight319.00 g/mol
Exact Mass316.91
IUPAC Name2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile
SMILESCc1cc(Br)cc(CBr)c1OCC#N
InChIInChI=1S/C10H9Br2NO/c1-7-4-9(12)5-8(6-11)10(7)14-3-2-13/h4-5H,3,6H2,1H3
InChIKeyZKVLZJKTMJIAQP-UHFFFAOYSA-N
XLogP3.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.00
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile
CID 112621311
5-bromo-1-(bromomethyl)-2-(2,4-dimethylpentoxy)-3-methylbenzene
CID 114200337
1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine
CID 112620121
5-bromo-1-(bromomethyl)-3-methyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene
CID 116616493
4-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 112620359
2-[2-(bromomethyl)-4,6-dichlorophenoxy]acetonitrile
CID 22241513
4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
CID 112620093
5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 115961450
5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile
CID 112620091
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 112620365
5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene
CID 107896183
4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 115961537

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile?
The IUPAC name of 2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile (CID 112621327) is 2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile?
The canonical SMILES for 2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile is Cc1cc(Br)cc(CBr)c1OCC#N.
What is the InChIKey of 2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile?
The InChIKey is ZKVLZJKTMJIAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2NO/c1-7-4-9(12)5-8(6-11)10(7)14-3-2-13/h4-5H,3,6H2,1H3.
What are the key properties of 2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile?
2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile has a molecular weight of 319.00 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(bromomethyl)-6-methylphenoxy]acetonitrile is sourced from PubChem (CID 112621327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).