3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile

C13H11ClN2 — CID 107808307

IUPAC3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile
SMILESCc1ccc(C)n1-c1ccc(C#N)cc1Cl
InChIInChI=1S/C13H11ClN2/c1-9-3-4-10(2)16(9)13-6-5-11(8-15)7-12(13)14/h3-7H,1-2H3
InChIKeyZNSGYVSTJZQURD-UHFFFAOYSA-N
MW230.70 g/mol
LogP3.62
Rot. Bonds1

About 3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile

3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile (PubChem CID 107808307) has the molecular formula C13H11ClN2 and a molecular weight of 230.70 g/mol. Its IUPAC name is 3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile
PubChem CID107808307
Molecular FormulaC13H11ClN2
Molecular Weight230.70 g/mol
Exact Mass230.06
IUPAC Name3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile
SMILESCc1ccc(C)n1-c1ccc(C#N)cc1Cl
InChIInChI=1S/C13H11ClN2/c1-9-3-4-10(2)16(9)13-6-5-11(8-15)7-12(13)14/h3-7H,1-2H3
InChIKeyZNSGYVSTJZQURD-UHFFFAOYSA-N
XLogP3.62
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.70
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile
CID 107808795
4-bromo-3-(2,5-dimethylpyrrol-1-yl)benzonitrile
CID 139231330
1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole
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3-chloro-4-(3-methyl-1,2,4-triazol-1-yl)benzonitrile
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1-(2-chloro-4-cyanophenyl)pyrrole-2-carbonitrile
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2-amino-3-(2-chloro-4-cyanophenyl)benzimidazole-5-carbonitrile
CID 107809125
4-(2-amino-5-fluoro-6-methylbenzimidazol-1-yl)-3-chlorobenzonitrile
CID 107809092
3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile
CID 63088038
3-chloro-4-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzonitrile
CID 107809028
4-(2-aminobenzimidazol-1-yl)-3-chlorobenzonitrile
CID 107809094
3-chloro-4-(1,2,4-triazol-1-yl)benzonitrile
CID 63086876
3-chloro-4-(1,3-dioxoisoindol-2-yl)benzonitrile
CID 107808280

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile?
The IUPAC name of 3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile (CID 107808307) is 3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile?
The canonical SMILES for 3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile is Cc1ccc(C)n1-c1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile?
The InChIKey is ZNSGYVSTJZQURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2/c1-9-3-4-10(2)16(9)13-6-5-11(8-15)7-12(13)14/h3-7H,1-2H3.
What are the key properties of 3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile?
3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile has a molecular weight of 230.70 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile is sourced from PubChem (CID 107808307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).