3-(2,5-dibromoanilino)-2-methylpropanenitrile

C10H10Br2N2 — CID 61466960

IUPAC3-(2,5-dibromoanilino)-2-methylpropanenitrile
SMILESCC(C#N)CNc1cc(Br)ccc1Br
InChIInChI=1S/C10H10Br2N2/c1-7(5-13)6-14-10-4-8(11)2-3-9(10)12/h2-4,7,14H,6H2,1H3
InChIKeyVCCAIUQHIXFEDB-UHFFFAOYSA-N
MW318.01 g/mol
LogP3.78
Rot. Bonds3

About 3-(2,5-dibromoanilino)-2-methylpropanenitrile

3-(2,5-dibromoanilino)-2-methylpropanenitrile (PubChem CID 61466960) has the molecular formula C10H10Br2N2 and a molecular weight of 318.01 g/mol. Its IUPAC name is 3-(2,5-dibromoanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(2,5-dibromoanilino)-2-methylpropanenitrile
PubChem CID61466960
Molecular FormulaC10H10Br2N2
Molecular Weight318.01 g/mol
Exact Mass315.92
IUPAC Name3-(2,5-dibromoanilino)-2-methylpropanenitrile
SMILESCC(C#N)CNc1cc(Br)ccc1Br
InChIInChI=1S/C10H10Br2N2/c1-7(5-13)6-14-10-4-8(11)2-3-9(10)12/h2-4,7,14H,6H2,1H3
InChIKeyVCCAIUQHIXFEDB-UHFFFAOYSA-N
XLogP3.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.01
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dibromo-N-(2,2-difluoroethyl)aniline
CID 61467186
1-(2,5-dibromoanilino)butan-2-ol
CID 61467144
3-(2,5-dibromoanilino)propane-1,2-diol
CID 76904670
3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile
CID 65437513
3-(2,5-difluoroanilino)-2-methylpropanenitrile
CID 43367507
3-(5-bromo-2-fluoroanilino)-2-phenylpropanenitrile
CID 64537416
5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile
CID 65253982
4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
CID 114901721
(2,5-dibromophenyl)cyanamide
CID 10540383
2-(2,4-dibromoanilino)acetonitrile
CID 61473879
3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylpropanenitrile
CID 82773340
(2R)-1-(5-bromo-2-fluoroanilino)propan-2-ol
CID 93345470

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dibromoanilino)-2-methylpropanenitrile?
The IUPAC name of 3-(2,5-dibromoanilino)-2-methylpropanenitrile (CID 61466960) is 3-(2,5-dibromoanilino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(2,5-dibromoanilino)-2-methylpropanenitrile?
The canonical SMILES for 3-(2,5-dibromoanilino)-2-methylpropanenitrile is CC(C#N)CNc1cc(Br)ccc1Br.
What is the InChIKey of 3-(2,5-dibromoanilino)-2-methylpropanenitrile?
The InChIKey is VCCAIUQHIXFEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2N2/c1-7(5-13)6-14-10-4-8(11)2-3-9(10)12/h2-4,7,14H,6H2,1H3.
What are the key properties of 3-(2,5-dibromoanilino)-2-methylpropanenitrile?
3-(2,5-dibromoanilino)-2-methylpropanenitrile has a molecular weight of 318.01 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dibromoanilino)-2-methylpropanenitrile is sourced from PubChem (CID 61466960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).