2-(2,4-dibromo-5-methoxyanilino)butanenitrile

C11H12Br2N2O — CID 103412775

IUPAC2-(2,4-dibromo-5-methoxyanilino)butanenitrile
SMILESCCC(C#N)Nc1cc(OC)c(Br)cc1Br
InChIInChI=1S/C11H12Br2N2O/c1-3-7(6-14)15-10-5-11(16-2)9(13)4-8(10)12/h4-5,7,15H,3H2,1-2H3
InChIKeyXVVZEZDOZPWTOK-UHFFFAOYSA-N
MW348.04 g/mol
LogP3.93
Rot. Bonds4

About 2-(2,4-dibromo-5-methoxyanilino)butanenitrile

2-(2,4-dibromo-5-methoxyanilino)butanenitrile (PubChem CID 103412775) has the molecular formula C11H12Br2N2O and a molecular weight of 348.04 g/mol. Its IUPAC name is 2-(2,4-dibromo-5-methoxyanilino)butanenitrile.

Molecular Properties

Compound Name2-(2,4-dibromo-5-methoxyanilino)butanenitrile
PubChem CID103412775
Molecular FormulaC11H12Br2N2O
Molecular Weight348.04 g/mol
Exact Mass345.93
IUPAC Name2-(2,4-dibromo-5-methoxyanilino)butanenitrile
SMILESCCC(C#N)Nc1cc(OC)c(Br)cc1Br
InChIInChI=1S/C11H12Br2N2O/c1-3-7(6-14)15-10-5-11(16-2)9(13)4-8(10)12/h4-5,7,15H,3H2,1-2H3
InChIKeyXVVZEZDOZPWTOK-UHFFFAOYSA-N
XLogP3.93
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.04
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dibromo-5-methoxy-N-pent-1-yn-3-ylaniline
CID 103413347
2,4-dibromo-5-methoxy-N-pentan-3-ylaniline
CID 103411897
2-(2-bromo-5-chloro-4-methylanilino)butanenitrile
CID 104723532
methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate
CID 103412141
2-(2,4-dibromo-5-methoxyanilino)butanamide
CID 103413422
2-bromo-N-butan-2-yl-4,5-dimethoxyaniline
CID 115929935
3-(2,4-dibromo-5-methoxyanilino)propanenitrile
CID 103412664
2,4-dibromo-5-methoxy-N-(1-phenylethyl)aniline
CID 103412044
3-bromo-4-(2,4-dibromo-5-methoxyanilino)benzonitrile
CID 103414210
2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 103412151
4-bromo-N-ethyl-2,5-dimethoxyaniline
CID 21117288
methyl (E)-3-(2,4-dibromo-5-methoxyanilino)prop-2-enoate
CID 103414983

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromo-5-methoxyanilino)butanenitrile?
The IUPAC name of 2-(2,4-dibromo-5-methoxyanilino)butanenitrile (CID 103412775) is 2-(2,4-dibromo-5-methoxyanilino)butanenitrile.
What is the SMILES notation for 2-(2,4-dibromo-5-methoxyanilino)butanenitrile?
The canonical SMILES for 2-(2,4-dibromo-5-methoxyanilino)butanenitrile is CCC(C#N)Nc1cc(OC)c(Br)cc1Br.
What is the InChIKey of 2-(2,4-dibromo-5-methoxyanilino)butanenitrile?
The InChIKey is XVVZEZDOZPWTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N2O/c1-3-7(6-14)15-10-5-11(16-2)9(13)4-8(10)12/h4-5,7,15H,3H2,1-2H3.
What are the key properties of 2-(2,4-dibromo-5-methoxyanilino)butanenitrile?
2-(2,4-dibromo-5-methoxyanilino)butanenitrile has a molecular weight of 348.04 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromo-5-methoxyanilino)butanenitrile is sourced from PubChem (CID 103412775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).