5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile

C16H12BrN3O — CID 65341093

IUPAC5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2ccc(C#N)cc2Br)cc1C#N
InChIInChI=1S/C16H12BrN3O/c1-21-16-5-3-12(6-13(16)9-19)10-20-15-4-2-11(8-18)7-14(15)17/h2-7,20H,10H2,1H3
InChIKeyVMDHEQSXMCNJEM-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.81
Rot. Bonds4

About 5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile

5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile (PubChem CID 65341093) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is 5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
PubChem CID65341093
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2ccc(C#N)cc2Br)cc1C#N
InChIInChI=1S/C16H12BrN3O/c1-21-16-5-3-12(6-13(16)9-19)10-20-15-4-2-11(8-18)7-14(15)17/h2-7,20H,10H2,1H3
InChIKeyVMDHEQSXMCNJEM-UHFFFAOYSA-N
XLogP3.81
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile
CID 65021412
5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336157
3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 43722690
5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile
CID 65341283
5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
CID 65341007
5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 103843095
4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile
CID 78916209
3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
CID 105401277
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
4-[(5-amino-2-methoxyphenyl)methylamino]-3-bromobenzonitrile
CID 82800949
5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile
CID 65336149
3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile
CID 43722823

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile (CID 65341093) is 5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile is COc1ccc(CNc2ccc(C#N)cc2Br)cc1C#N.
What is the InChIKey of 5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile?
The InChIKey is VMDHEQSXMCNJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O/c1-21-16-5-3-12(6-13(16)9-19)10-20-15-4-2-11(8-18)7-14(15)17/h2-7,20H,10H2,1H3.
What are the key properties of 5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile?
5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile has a molecular weight of 342.20 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65341093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).