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

C14H11ClN2O — CID 107808795

IUPAC3-chloro-4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile
SMILESCc1cc(C=O)c(C)n1-c1ccc(C#N)cc1Cl
InChIInChI=1S/C14H11ClN2O/c1-9-5-12(8-18)10(2)17(9)14-4-3-11(7-16)6-13(14)15/h3-6,8H,1-2H3
InChIKeyNICRJINMGKVURC-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.43
Rot. Bonds2

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

3-chloro-4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile (PubChem CID 107808795) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 3-chloro-4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile
PubChem CID107808795
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name3-chloro-4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile
SMILESCc1cc(C=O)c(C)n1-c1ccc(C#N)cc1Cl
InChIInChI=1S/C14H11ClN2O/c1-9-5-12(8-18)10(2)17(9)14-4-3-11(7-16)6-13(14)15/h3-6,8H,1-2H3
InChIKeyNICRJINMGKVURC-UHFFFAOYSA-N
XLogP3.43
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile?
The IUPAC name of 3-chloro-4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile (CID 107808795) is 3-chloro-4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile?
The canonical SMILES for 3-chloro-4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile is Cc1cc(C=O)c(C)n1-c1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile?
The InChIKey is NICRJINMGKVURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O/c1-9-5-12(8-18)10(2)17(9)14-4-3-11(7-16)6-13(14)15/h3-6,8H,1-2H3.
What are the key properties of 3-chloro-4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile?
3-chloro-4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile has a molecular weight of 258.71 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile is sourced from PubChem (CID 107808795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).