1,2,5-trimethylpyrrole-3-carbonyl chloride

C8H10ClNO — CID 45081430

IUPAC1,2,5-trimethylpyrrole-3-carbonyl chloride
SMILESCc1cc(C(=O)Cl)c(C)n1C
InChIInChI=1S/C8H10ClNO/c1-5-4-7(8(9)11)6(2)10(5)3/h4H,1-3H3
InChIKeySRZUCWIAAOZAOQ-UHFFFAOYSA-N
MW171.63 g/mol
LogP2.02
Rot. Bonds1

About 1,2,5-trimethylpyrrole-3-carbonyl chloride

1,2,5-trimethylpyrrole-3-carbonyl chloride (PubChem CID 45081430) has the molecular formula C8H10ClNO and a molecular weight of 171.63 g/mol. Its IUPAC name is 1,2,5-trimethylpyrrole-3-carbonyl chloride.

Molecular Properties

Compound Name1,2,5-trimethylpyrrole-3-carbonyl chloride
PubChem CID45081430
Molecular FormulaC8H10ClNO
Molecular Weight171.63 g/mol
Exact Mass171.05
IUPAC Name1,2,5-trimethylpyrrole-3-carbonyl chloride
SMILESCc1cc(C(=O)Cl)c(C)n1C
InChIInChI=1S/C8H10ClNO/c1-5-4-7(8(9)11)6(2)10(5)3/h4H,1-3H3
InChIKeySRZUCWIAAOZAOQ-UHFFFAOYSA-N
XLogP2.02
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 52.02
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 1,2,5-trimethylpyrrole-3-carbonyl chloride?
The IUPAC name of 1,2,5-trimethylpyrrole-3-carbonyl chloride (CID 45081430) is 1,2,5-trimethylpyrrole-3-carbonyl chloride.
What is the SMILES notation for 1,2,5-trimethylpyrrole-3-carbonyl chloride?
The canonical SMILES for 1,2,5-trimethylpyrrole-3-carbonyl chloride is Cc1cc(C(=O)Cl)c(C)n1C.
What is the InChIKey of 1,2,5-trimethylpyrrole-3-carbonyl chloride?
The InChIKey is SRZUCWIAAOZAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO/c1-5-4-7(8(9)11)6(2)10(5)3/h4H,1-3H3.
What are the key properties of 1,2,5-trimethylpyrrole-3-carbonyl chloride?
1,2,5-trimethylpyrrole-3-carbonyl chloride has a molecular weight of 171.63 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trimethylpyrrole-3-carbonyl chloride is sourced from PubChem (CID 45081430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).