2,2-dimethyl-3-pyrrol-1-ylpropanoyl chloride

C9H12ClNO — CID 174894503

IUPAC2,2-dimethyl-3-pyrrol-1-ylpropanoyl chloride
SMILESCC(C)(Cn1cccc1)C(=O)Cl
InChIInChI=1S/C9H12ClNO/c1-9(2,8(10)12)7-11-5-3-4-6-11/h3-6H,7H2,1-2H3
InChIKeyDEEORIWQNMXIAS-UHFFFAOYSA-N
MW185.65 g/mol
LogP2.28
Rot. Bonds3

About 2,2-dimethyl-3-pyrrol-1-ylpropanoyl chloride

2,2-dimethyl-3-pyrrol-1-ylpropanoyl chloride (PubChem CID 174894503) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is 2,2-dimethyl-3-pyrrol-1-ylpropanoyl chloride.

Molecular Properties

Compound Name2,2-dimethyl-3-pyrrol-1-ylpropanoyl chloride
PubChem CID174894503
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name2,2-dimethyl-3-pyrrol-1-ylpropanoyl chloride
SMILESCC(C)(Cn1cccc1)C(=O)Cl
InChIInChI=1S/C9H12ClNO/c1-9(2,8(10)12)7-11-5-3-4-6-11/h3-6H,7H2,1-2H3
InChIKeyDEEORIWQNMXIAS-UHFFFAOYSA-N
XLogP2.28
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-pyrrol-1-ylpropanoyl chloride?
The IUPAC name of 2,2-dimethyl-3-pyrrol-1-ylpropanoyl chloride (CID 174894503) is 2,2-dimethyl-3-pyrrol-1-ylpropanoyl chloride.
What is the SMILES notation for 2,2-dimethyl-3-pyrrol-1-ylpropanoyl chloride?
The canonical SMILES for 2,2-dimethyl-3-pyrrol-1-ylpropanoyl chloride is CC(C)(Cn1cccc1)C(=O)Cl.
What is the InChIKey of 2,2-dimethyl-3-pyrrol-1-ylpropanoyl chloride?
The InChIKey is DEEORIWQNMXIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO/c1-9(2,8(10)12)7-11-5-3-4-6-11/h3-6H,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-pyrrol-1-ylpropanoyl chloride?
2,2-dimethyl-3-pyrrol-1-ylpropanoyl chloride has a molecular weight of 185.65 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-pyrrol-1-ylpropanoyl chloride is sourced from PubChem (CID 174894503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).