4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile

C13H12BrN3 — CID 107797406

IUPAC4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile
SMILESCn1cccc1CNc1cc(Br)ccc1C#N
InChIInChI=1S/C13H12BrN3/c1-17-6-2-3-12(17)9-16-13-7-11(14)5-4-10(13)8-15/h2-7,16H,9H2,1H3
InChIKeyODRDKUQAMCLGKZ-UHFFFAOYSA-N
MW290.16 g/mol
LogP3.27
Rot. Bonds3

About 4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile

4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile (PubChem CID 107797406) has the molecular formula C13H12BrN3 and a molecular weight of 290.16 g/mol. Its IUPAC name is 4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile
PubChem CID107797406
Molecular FormulaC13H12BrN3
Molecular Weight290.16 g/mol
Exact Mass289.02
IUPAC Name4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile
SMILESCn1cccc1CNc1cc(Br)ccc1C#N
InChIInChI=1S/C13H12BrN3/c1-17-6-2-3-12(17)9-16-13-7-11(14)5-4-10(13)8-15/h2-7,16H,9H2,1H3
InChIKeyODRDKUQAMCLGKZ-UHFFFAOYSA-N
XLogP3.27
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-fluoro-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 62130636
5-bromo-2-methoxy-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 55039471
2-(benzylamino)-4-bromobenzonitrile
CID 24903092
2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115693890
4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
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4-bromo-2-(2,2-dimethylbutylamino)benzonitrile
CID 103461745
4-bromo-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzonitrile
CID 114901997
2-[(2-aminophenyl)methylamino]-4-bromobenzonitrile
CID 114906877
4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
CID 24903115
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-bromobenzonitrile
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4-bromo-2-(naphthalen-1-ylmethylamino)benzonitrile
CID 114901772
4-bromo-2-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 107797419

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile (CID 107797406) is 4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile is Cn1cccc1CNc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile?
The InChIKey is ODRDKUQAMCLGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3/c1-17-6-2-3-12(17)9-16-13-7-11(14)5-4-10(13)8-15/h2-7,16H,9H2,1H3.
What are the key properties of 4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile?
4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile has a molecular weight of 290.16 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1-methylpyrrol-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 107797406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).