3,3-dichloropyrrole

C4H3Cl2N — CID 174843275

IUPAC3,3-dichloropyrrole
SMILESClC1(Cl)C=CN=C1
InChIInChI=1S/C4H3Cl2N/c5-4(6)1-2-7-3-4/h1-3H
InChIKeyKXQMZOASZUMFMP-UHFFFAOYSA-N
MW135.98 g/mol
LogP1.76
Rot. Bonds

About 3,3-dichloropyrrole

3,3-dichloropyrrole (PubChem CID 174843275) has the molecular formula C4H3Cl2N and a molecular weight of 135.98 g/mol. Its IUPAC name is 3,3-dichloropyrrole.

Molecular Properties

Compound Name3,3-dichloropyrrole
PubChem CID174843275
Molecular FormulaC4H3Cl2N
Molecular Weight135.98 g/mol
Exact Mass134.96
IUPAC Name3,3-dichloropyrrole
SMILESClC1(Cl)C=CN=C1
InChIInChI=1S/C4H3Cl2N/c5-4(6)1-2-7-3-4/h1-3H
InChIKeyKXQMZOASZUMFMP-UHFFFAOYSA-N
XLogP1.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.98
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,3-dichloropyrrole?
The IUPAC name of 3,3-dichloropyrrole (CID 174843275) is 3,3-dichloropyrrole.
What is the SMILES notation for 3,3-dichloropyrrole?
The canonical SMILES for 3,3-dichloropyrrole is ClC1(Cl)C=CN=C1.
What is the InChIKey of 3,3-dichloropyrrole?
The InChIKey is KXQMZOASZUMFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl2N/c5-4(6)1-2-7-3-4/h1-3H.
What are the key properties of 3,3-dichloropyrrole?
3,3-dichloropyrrole has a molecular weight of 135.98 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloropyrrole is sourced from PubChem (CID 174843275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).