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

C14H14ClN3O — CID 107678296

IUPAC4-[(3-chloro-4-hydroxyanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNc2ccc(O)c(Cl)c2)cc(C#N)n1C
InChIInChI=1S/C14H14ClN3O/c1-9-10(5-12(7-16)18(9)2)8-17-11-3-4-14(19)13(15)6-11/h3-6,17,19H,8H2,1-2H3
InChIKeyRMTRLLBMHMJJRU-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.18
Rot. Bonds3

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

4-[(3-chloro-4-hydroxyanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 107678296) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 4-[(3-chloro-4-hydroxyanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(3-chloro-4-hydroxyanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID107678296
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name4-[(3-chloro-4-hydroxyanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CNc2ccc(O)c(Cl)c2)cc(C#N)n1C
InChIInChI=1S/C14H14ClN3O/c1-9-10(5-12(7-16)18(9)2)8-17-11-3-4-14(19)13(15)6-11/h3-6,17,19H,8H2,1-2H3
InChIKeyRMTRLLBMHMJJRU-UHFFFAOYSA-N
XLogP3.18
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3-chloro-4-hydroxyanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile 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

4-[[(6-chloro-3-pyridinyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 113353601
1,5-dimethyl-4-[(naphthalen-2-ylamino)methyl]pyrrole-2-carbonitrile
CID 115584985
4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 107678363
1,5-dimethyl-4-[[(6-methyl-3-pyridinyl)amino]methyl]pyrrole-2-carbonitrile
CID 115742362
4-[(3-bromoanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115584961
4-[(2-bromo-3-chloroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103478607
4-[(4-ethoxy-3-fluoroanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115587245
4-[(1H-indazol-5-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 75389926
1,5-dimethyl-4-[(2,4,6-trimethylanilino)methyl]pyrrole-2-carbonitrile
CID 115977096
N-[3-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylamino]-4-methylphenyl]-2,2-dimethylpropanamide
CID 75385394
4-[(cyclopropylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572535
1,5-dimethyl-4-[(thiadiazol-5-ylamino)methyl]pyrrole-2-carbonitrile
CID 107234340

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-hydroxyanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(3-chloro-4-hydroxyanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 107678296) is 4-[(3-chloro-4-hydroxyanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(3-chloro-4-hydroxyanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(3-chloro-4-hydroxyanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CNc2ccc(O)c(Cl)c2)cc(C#N)n1C.
What is the InChIKey of 4-[(3-chloro-4-hydroxyanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is RMTRLLBMHMJJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O/c1-9-10(5-12(7-16)18(9)2)8-17-11-3-4-14(19)13(15)6-11/h3-6,17,19H,8H2,1-2H3.
What are the key properties of 4-[(3-chloro-4-hydroxyanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[(3-chloro-4-hydroxyanilino)methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 275.74 g/mol, XLogP of 3.18, 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]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 107678296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).