N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-chloroacetamide

C16H16ClN3O — CID 2560451

IUPACN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-chloroacetamide
SMILESCc1c(C#N)c(NC(=O)CCl)n(Cc2ccccc2)c1C
InChIInChI=1S/C16H16ClN3O/c1-11-12(2)20(10-13-6-4-3-5-7-13)16(14(11)9-18)19-15(21)8-17/h3-7H,8,10H2,1-2H3,(H,19,21)
InChIKeyUSHZIIAOSVZCEC-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.20
Rot. Bonds4

About N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-chloroacetamide

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-chloroacetamide (PubChem CID 2560451) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-chloroacetamide.

Molecular Properties

Compound NameN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-chloroacetamide
PubChem CID2560451
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC NameN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-chloroacetamide
SMILESCc1c(C#N)c(NC(=O)CCl)n(Cc2ccccc2)c1C
InChIInChI=1S/C16H16ClN3O/c1-11-12(2)20(10-13-6-4-3-5-7-13)16(14(11)9-18)19-15(21)8-17/h3-7H,8,10H2,1-2H3,(H,19,21)
InChIKeyUSHZIIAOSVZCEC-UHFFFAOYSA-N
XLogP3.20
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-chloroacetamide?
The IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-chloroacetamide (CID 2560451) is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-chloroacetamide.
What is the SMILES notation for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-chloroacetamide?
The canonical SMILES for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-chloroacetamide is Cc1c(C#N)c(NC(=O)CCl)n(Cc2ccccc2)c1C.
What is the InChIKey of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-chloroacetamide?
The InChIKey is USHZIIAOSVZCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-11-12(2)20(10-13-6-4-3-5-7-13)16(14(11)9-18)19-15(21)8-17/h3-7H,8,10H2,1-2H3,(H,19,21).
What are the key properties of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-chloroacetamide?
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-chloroacetamide has a molecular weight of 301.78 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-chloroacetamide is sourced from PubChem (CID 2560451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).