2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile

C10H6Br2N2 — CID 153406802

IUPAC2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile
SMILESN#CCc1c(Br)ccc(Br)c1CC#N
InChIInChI=1S/C10H6Br2N2/c11-9-1-2-10(12)8(4-6-14)7(9)3-5-13/h1-2H,3-4H2
InChIKeyMYCRUFVQXHYQDE-UHFFFAOYSA-N
MW313.98 g/mol
LogP3.34
Rot. Bonds2

About 2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile

2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile (PubChem CID 153406802) has the molecular formula C10H6Br2N2 and a molecular weight of 313.98 g/mol. Its IUPAC name is 2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile
PubChem CID153406802
Molecular FormulaC10H6Br2N2
Molecular Weight313.98 g/mol
Exact Mass311.89
IUPAC Name2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile
SMILESN#CCc1c(Br)ccc(Br)c1CC#N
InChIInChI=1S/C10H6Br2N2/c11-9-1-2-10(12)8(4-6-14)7(9)3-5-13/h1-2H,3-4H2
InChIKeyMYCRUFVQXHYQDE-UHFFFAOYSA-N
XLogP3.34
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.98
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-6-fluoro-2-hydroxyphenyl)acetonitrile
CID 84793424
2-(3-bromo-2-fluoro-6-iodophenyl)acetonitrile
CID 131100566
2-(3-amino-5-bromo-1-benzothiophen-4-yl)acetonitrile
CID 130884967
2-(5-bromo-2-chloro-1-benzothiophen-4-yl)acetonitrile
CID 130839609
2-(3-bromo-6-methoxy-2-methylphenyl)acetonitrile
CID 84800303
2-(6-bromo-1,2,3,4-tetrahydroquinolin-5-yl)acetonitrile
CID 135388257
sodium;2-(6-bromo-2-fluoro-3-methoxyphenyl)acetonitrile;cyanide
CID 175978714
2-(2-bromo-3,6-dimethylphenyl)acetonitrile
CID 54544905
2-(2-bromo-5-methylphenyl)acetonitrile
CID 59396519
2-(2,4-dibromo-6-fluorophenyl)acetonitrile
CID 2773983
2-(3-bromo-6-methyl-2-pyridinyl)acetonitrile
CID 119085762
2-(3-amino-4-bromo-2-chlorophenyl)acetonitrile
CID 131321805

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile?
The IUPAC name of 2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile (CID 153406802) is 2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile is N#CCc1c(Br)ccc(Br)c1CC#N.
What is the InChIKey of 2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile?
The InChIKey is MYCRUFVQXHYQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br2N2/c11-9-1-2-10(12)8(4-6-14)7(9)3-5-13/h1-2H,3-4H2.
What are the key properties of 2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile?
2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile has a molecular weight of 313.98 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-dibromo-2-(cyanomethyl)phenyl]acetonitrile is sourced from PubChem (CID 153406802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).