5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile

C16H12BrN3O — CID 65340970

IUPAC5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile
SMILESCOc1ccc(C(C#N)Nc2cccc(Br)c2)cc1C#N
InChIInChI=1S/C16H12BrN3O/c1-21-16-6-5-11(7-12(16)9-18)15(10-19)20-14-4-2-3-13(17)8-14/h2-8,15,20H,1H3
InChIKeySFUFERIQWCXXES-UHFFFAOYSA-N
MW342.20 g/mol
LogP4.01
Rot. Bonds4

About 5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile

5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile (PubChem CID 65340970) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is 5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile
PubChem CID65340970
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile
SMILESCOc1ccc(C(C#N)Nc2cccc(Br)c2)cc1C#N
InChIInChI=1S/C16H12BrN3O/c1-21-16-6-5-11(7-12(16)9-18)15(10-19)20-14-4-2-3-13(17)8-14/h2-8,15,20H,1H3
InChIKeySFUFERIQWCXXES-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-bromoanilino)-2-(3,4-dimethoxyphenyl)acetonitrile
CID 60990260
2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile
CID 61037824
2-(3-bromoanilino)-2-phenylacetonitrile
CID 54887440
5-[cyano-(propan-2-ylamino)methyl]-2-methoxybenzonitrile
CID 65340823
2-(3-bromoanilino)-2-[4-(difluoromethyl)phenyl]acetonitrile
CID 115524433
2-(3-bromoanilino)-2-(3-fluoro-4-hydroxyphenyl)acetonitrile
CID 107686152
2-(3-bromoanilino)-2-(3-chloro-4-fluorophenyl)acetonitrile
CID 81145148
5-[(3-chloroanilino)-cyanomethyl]-2-fluorobenzonitrile
CID 107936312
2-(3-methoxyanilino)-2-(3-methoxyphenyl)acetonitrile
CID 60990435
5-[cyano-(2,2,2-trifluoroethylamino)methyl]-2-methoxybenzonitrile
CID 65340727
2-(4-bromoanilino)-2-(5-bromo-2-methoxyphenyl)acetonitrile
CID 60988043
2-(3-bromoanilino)-2-pyridin-3-ylacetonitrile
CID 54887346

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile (CID 65340970) is 5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile is COc1ccc(C(C#N)Nc2cccc(Br)c2)cc1C#N.
What is the InChIKey of 5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile?
The InChIKey is SFUFERIQWCXXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O/c1-21-16-6-5-11(7-12(16)9-18)15(10-19)20-14-4-2-3-13(17)8-14/h2-8,15,20H,1H3.
What are the key properties of 5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile?
5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile has a molecular weight of 342.20 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65340970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).