4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile

C13H12ClN3O — CID 107678363

IUPAC4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNc2ccc(O)c(Cl)c2)cc1C#N
InChIInChI=1S/C13H12ClN3O/c1-17-8-9(4-11(17)6-15)7-16-10-2-3-13(18)12(14)5-10/h2-5,8,16,18H,7H2,1H3
InChIKeyAQNRAPOGEMMIIH-UHFFFAOYSA-N
MW261.71 g/mol
LogP2.87
Rot. Bonds3

About 4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile

4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 107678363) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID107678363
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNc2ccc(O)c(Cl)c2)cc1C#N
InChIInChI=1S/C13H12ClN3O/c1-17-8-9(4-11(17)6-15)7-16-10-2-3-13(18)12(14)5-10/h2-5,8,16,18H,7H2,1H3
InChIKeyAQNRAPOGEMMIIH-UHFFFAOYSA-N
XLogP2.87
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[(3-chloro-4-hydroxyanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 107678296
4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202497
1-methyl-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]pyrrole-2-carbonitrile
CID 103202567
2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide
CID 103202859
4-[[3-(dimethylamino)-4-methylanilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203486
4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202667
4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-N,N-dimethylbenzamide
CID 103202774
4-[(4-bromo-2-chloroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202692
1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile
CID 103203197
4-[(3-ethoxy-4-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202930
4-[(4-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202870
4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203332

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile (CID 107678363) is 4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile is Cn1cc(CNc2ccc(O)c(Cl)c2)cc1C#N.
What is the InChIKey of 4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is AQNRAPOGEMMIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c1-17-8-9(4-11(17)6-15)7-16-10-2-3-13(18)12(14)5-10/h2-5,8,16,18H,7H2,1H3.
What are the key properties of 4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile?
4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 261.71 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 107678363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).