3-(2,4-dibromo-5-methoxyanilino)propanenitrile

C10H10Br2N2O — CID 103412664

IUPAC3-(2,4-dibromo-5-methoxyanilino)propanenitrile
SMILESCOc1cc(NCCC#N)c(Br)cc1Br
InChIInChI=1S/C10H10Br2N2O/c1-15-10-6-9(14-4-2-3-13)7(11)5-8(10)12/h5-6,14H,2,4H2,1H3
InChIKeyBDBNEIOBIMKUEW-UHFFFAOYSA-N
MW334.01 g/mol
LogP3.55
Rot. Bonds4

About 3-(2,4-dibromo-5-methoxyanilino)propanenitrile

3-(2,4-dibromo-5-methoxyanilino)propanenitrile (PubChem CID 103412664) has the molecular formula C10H10Br2N2O and a molecular weight of 334.01 g/mol. Its IUPAC name is 3-(2,4-dibromo-5-methoxyanilino)propanenitrile.

Molecular Properties

Compound Name3-(2,4-dibromo-5-methoxyanilino)propanenitrile
PubChem CID103412664
Molecular FormulaC10H10Br2N2O
Molecular Weight334.01 g/mol
Exact Mass331.92
IUPAC Name3-(2,4-dibromo-5-methoxyanilino)propanenitrile
SMILESCOc1cc(NCCC#N)c(Br)cc1Br
InChIInChI=1S/C10H10Br2N2O/c1-15-10-6-9(14-4-2-3-13)7(11)5-8(10)12/h5-6,14H,2,4H2,1H3
InChIKeyBDBNEIOBIMKUEW-UHFFFAOYSA-N
XLogP3.55
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.01
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,4-dibromo-5-methoxyphenyl)propane-1,3-diamine
CID 103411364
3-(2,5-dimethoxy-3,4-dimethylanilino)propanenitrile
CID 115230722
2,4-dibromo-N-hexyl-5-methoxyaniline
CID 103411588
3-[[5-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]amino]propanenitrile
CID 116975700
2,4-dibromo-N-(2-bromoprop-2-enyl)-5-methoxyaniline
CID 103413053
3-(2,4-dibromo-5-methoxyanilino)-N-ethylpropanamide
CID 103412756
2-(2,4-dibromo-5-methoxyanilino)butanenitrile
CID 103412775
3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
CID 43082744
3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231335
2,4-dibromo-N-(cyclopentylmethyl)-5-methoxyaniline
CID 103412121
2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline
CID 103412776
3-(2,4-dimethoxy-3-methylanilino)propanenitrile
CID 115230671

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dibromo-5-methoxyanilino)propanenitrile?
The IUPAC name of 3-(2,4-dibromo-5-methoxyanilino)propanenitrile (CID 103412664) is 3-(2,4-dibromo-5-methoxyanilino)propanenitrile.
What is the SMILES notation for 3-(2,4-dibromo-5-methoxyanilino)propanenitrile?
The canonical SMILES for 3-(2,4-dibromo-5-methoxyanilino)propanenitrile is COc1cc(NCCC#N)c(Br)cc1Br.
What is the InChIKey of 3-(2,4-dibromo-5-methoxyanilino)propanenitrile?
The InChIKey is BDBNEIOBIMKUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2N2O/c1-15-10-6-9(14-4-2-3-13)7(11)5-8(10)12/h5-6,14H,2,4H2,1H3.
What are the key properties of 3-(2,4-dibromo-5-methoxyanilino)propanenitrile?
3-(2,4-dibromo-5-methoxyanilino)propanenitrile has a molecular weight of 334.01 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dibromo-5-methoxyanilino)propanenitrile is sourced from PubChem (CID 103412664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).