2-chloro-N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)acetamide

C9H10ClN3O — CID 3597293

IUPAC2-chloro-N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)acetamide
SMILESCc1[nH]c(NC(=O)CCl)c(C#N)c1C
InChIInChI=1S/C9H10ClN3O/c1-5-6(2)12-9(7(5)4-11)13-8(14)3-10/h12H,3H2,1-2H3,(H,13,14)
InChIKeyVDFAEFSYUAXJGK-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.68
Rot. Bonds2

About 2-chloro-N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)acetamide

2-chloro-N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)acetamide (PubChem CID 3597293) has the molecular formula C9H10ClN3O and a molecular weight of 211.65 g/mol. Its IUPAC name is 2-chloro-N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)acetamide
PubChem CID3597293
Molecular FormulaC9H10ClN3O
Molecular Weight211.65 g/mol
Exact Mass211.05
IUPAC Name2-chloro-N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)acetamide
SMILESCc1[nH]c(NC(=O)CCl)c(C#N)c1C
InChIInChI=1S/C9H10ClN3O/c1-5-6(2)12-9(7(5)4-11)13-8(14)3-10/h12H,3H2,1-2H3,(H,13,14)
InChIKeyVDFAEFSYUAXJGK-UHFFFAOYSA-N
XLogP1.68
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-4,5-dimethyl-1H-pyrrol-2-yl)acetamide?
The IUPAC name of 2-chloro-N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)acetamide (CID 3597293) is 2-chloro-N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)acetamide?
The canonical SMILES for 2-chloro-N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)acetamide is Cc1[nH]c(NC(=O)CCl)c(C#N)c1C.
What is the InChIKey of 2-chloro-N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)acetamide?
The InChIKey is VDFAEFSYUAXJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O/c1-5-6(2)12-9(7(5)4-11)13-8(14)3-10/h12H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-chloro-N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)acetamide?
2-chloro-N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)acetamide has a molecular weight of 211.65 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)acetamide is sourced from PubChem (CID 3597293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).