4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile

C14H14BrN3 — CID 115584961

IUPAC4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNc2cccc(Br)c2)cc(C#N)n1C
InChIInChI=1S/C14H14BrN3/c1-10-11(6-14(8-16)18(10)2)9-17-13-5-3-4-12(15)7-13/h3-7,17H,9H2,1-2H3
InChIKeyUBEUXITYAYPKPI-UHFFFAOYSA-N
MW304.19 g/mol
LogP3.58
Rot. Bonds3

About 4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 115584961) has the molecular formula C14H14BrN3 and a molecular weight of 304.19 g/mol. Its IUPAC name is 4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID115584961
Molecular FormulaC14H14BrN3
Molecular Weight304.19 g/mol
Exact Mass303.04
IUPAC Name4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNc2cccc(Br)c2)cc(C#N)n1C
InChIInChI=1S/C14H14BrN3/c1-10-11(6-14(8-16)18(10)2)9-17-13-5-3-4-12(15)7-13/h3-7,17H,9H2,1-2H3
InChIKeyUBEUXITYAYPKPI-UHFFFAOYSA-N
XLogP3.58
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile
CID 115584985
4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103478607
1,5-dimethyl-4-[[3-(1H-1,2,4-triazol-5-yl)anilino]methyl]pyrrole-2-carbonitrile
CID 75432402
1,5-dimethyl-4-[[(6-methyl-3-pyridinyl)amino]methyl]pyrrole-2-carbonitrile
CID 115742362
4-[(3-chloro-4-hydroxyanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 107678296
4-[[(2-bromo-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 114051573
4-[(1H-indazol-5-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 75389926
4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 113353601
4-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115587245
1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
CID 115977096
4-[(cyclopropylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572535
4-[(but-2-ynylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115866355

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 115584961) is 4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CNc2cccc(Br)c2)cc(C#N)n1C.
What is the InChIKey of 4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is UBEUXITYAYPKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3/c1-10-11(6-14(8-16)18(10)2)9-17-13-5-3-4-12(15)7-13/h3-7,17H,9H2,1-2H3.
What are the key properties of 4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 304.19 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 115584961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).