2-chloro-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide

C15H20ClN3O — CID 4962110

IUPAC2-chloro-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide
SMILESCc1c(C#N)c(NC(=O)CCl)n(C2CCCCC2)c1C
InChIInChI=1S/C15H20ClN3O/c1-10-11(2)19(12-6-4-3-5-7-12)15(13(10)9-17)18-14(20)8-16/h12H,3-8H2,1-2H3,(H,18,20)
InChIKeyBNIPESWBPSIISE-UHFFFAOYSA-N
MW293.80 g/mol
LogP3.66
Rot. Bonds3

About 2-chloro-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide

2-chloro-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide (PubChem CID 4962110) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 2-chloro-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide
PubChem CID4962110
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name2-chloro-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide
SMILESCc1c(C#N)c(NC(=O)CCl)n(C2CCCCC2)c1C
InChIInChI=1S/C15H20ClN3O/c1-10-11(2)19(12-6-4-3-5-7-12)15(13(10)9-17)18-14(20)8-16/h12H,3-8H2,1-2H3,(H,18,20)
InChIKeyBNIPESWBPSIISE-UHFFFAOYSA-N
XLogP3.66
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 53.66
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 2-chloro-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide?
The IUPAC name of 2-chloro-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide (CID 4962110) is 2-chloro-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide?
The canonical SMILES for 2-chloro-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide is Cc1c(C#N)c(NC(=O)CCl)n(C2CCCCC2)c1C.
What is the InChIKey of 2-chloro-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide?
The InChIKey is BNIPESWBPSIISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-10-11(2)19(12-6-4-3-5-7-12)15(13(10)9-17)18-14(20)8-16/h12H,3-8H2,1-2H3,(H,18,20).
What are the key properties of 2-chloro-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide?
2-chloro-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide has a molecular weight of 293.80 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)acetamide is sourced from PubChem (CID 4962110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).