5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile

C15H12Br2N2O — CID 65341283

IUPAC5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2cc(Br)ccc2Br)cc1C#N
InChIInChI=1S/C15H12Br2N2O/c1-20-15-5-2-10(6-11(15)8-18)9-19-14-7-12(16)3-4-13(14)17/h2-7,19H,9H2,1H3
InChIKeyBYYSDQYBILQDPY-UHFFFAOYSA-N
MW396.08 g/mol
LogP4.70
Rot. Bonds4

About 5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile

5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile (PubChem CID 65341283) has the molecular formula C15H12Br2N2O and a molecular weight of 396.08 g/mol. Its IUPAC name is 5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile
PubChem CID65341283
Molecular FormulaC15H12Br2N2O
Molecular Weight396.08 g/mol
Exact Mass393.93
IUPAC Name5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2cc(Br)ccc2Br)cc1C#N
InChIInChI=1S/C15H12Br2N2O/c1-20-15-5-2-10(6-11(15)8-18)9-19-14-7-12(16)3-4-13(14)17/h2-7,19H,9H2,1H3
InChIKeyBYYSDQYBILQDPY-UHFFFAOYSA-N
XLogP4.70
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
CID 65341007
5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile
CID 65336149
5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65341093
5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 103843095
5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336157
5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65468920
5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile
CID 65335959
5-[(2-chloroanilino)methyl]-2-methoxybenzonitrile
CID 65336198
5-[(2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336388
5-[[2-(hydroxymethyl)anilino]methyl]-2-methoxybenzonitrile
CID 65340609
5-[(2-ethoxyanilino)methyl]-2-methoxybenzonitrile
CID 65336194
4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
CID 24903115

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile (CID 65341283) is 5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile is COc1ccc(CNc2cc(Br)ccc2Br)cc1C#N.
What is the InChIKey of 5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile?
The InChIKey is BYYSDQYBILQDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2O/c1-20-15-5-2-10(6-11(15)8-18)9-19-14-7-12(16)3-4-13(14)17/h2-7,19H,9H2,1H3.
What are the key properties of 5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile?
5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile has a molecular weight of 396.08 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65341283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).