1-methylpyrrole-2-carbonyl chloride

C6H6ClNO — CID 2795092

IUPAC1-methylpyrrole-2-carbonyl chloride
SMILESCn1cccc1C(=O)Cl
InChIInChI=1S/C6H6ClNO/c1-8-4-2-3-5(8)6(7)9/h2-4H,1H3
InChIKeyJOYDZQJINHJNPM-UHFFFAOYSA-N
MW143.57 g/mol
LogP1.40
Rot. Bonds1

About 1-methylpyrrole-2-carbonyl chloride

1-methylpyrrole-2-carbonyl chloride (PubChem CID 2795092) has the molecular formula C6H6ClNO and a molecular weight of 143.57 g/mol. Its IUPAC name is 1-methylpyrrole-2-carbonyl chloride.

Molecular Properties

Compound Name1-methylpyrrole-2-carbonyl chloride
PubChem CID2795092
Molecular FormulaC6H6ClNO
Molecular Weight143.57 g/mol
Exact Mass143.01
IUPAC Name1-methylpyrrole-2-carbonyl chloride
SMILESCn1cccc1C(=O)Cl
InChIInChI=1S/C6H6ClNO/c1-8-4-2-3-5(8)6(7)9/h2-4H,1H3
InChIKeyJOYDZQJINHJNPM-UHFFFAOYSA-N
XLogP1.40
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.57
LogP ≤ 51.40
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 1-methylpyrrole-2-carbonyl chloride?
The IUPAC name of 1-methylpyrrole-2-carbonyl chloride (CID 2795092) is 1-methylpyrrole-2-carbonyl chloride.
What is the SMILES notation for 1-methylpyrrole-2-carbonyl chloride?
The canonical SMILES for 1-methylpyrrole-2-carbonyl chloride is Cn1cccc1C(=O)Cl.
What is the InChIKey of 1-methylpyrrole-2-carbonyl chloride?
The InChIKey is JOYDZQJINHJNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO/c1-8-4-2-3-5(8)6(7)9/h2-4H,1H3.
What are the key properties of 1-methylpyrrole-2-carbonyl chloride?
1-methylpyrrole-2-carbonyl chloride has a molecular weight of 143.57 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrole-2-carbonyl chloride is sourced from PubChem (CID 2795092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).