1-methylpyrrole-3-carbonyl fluoride

C6H6FNO — CID 141055115

IUPAC1-methylpyrrole-3-carbonyl fluoride
SMILESCn1ccc(C(=O)F)c1
InChIInChI=1S/C6H6FNO/c1-8-3-2-5(4-8)6(7)9/h2-4H,1H3
InChIKeyXCRRFUIZFKPJSD-UHFFFAOYSA-N
MW127.12 g/mol
LogP1.13
Rot. Bonds1

About 1-methylpyrrole-3-carbonyl fluoride

1-methylpyrrole-3-carbonyl fluoride (PubChem CID 141055115) has the molecular formula C6H6FNO and a molecular weight of 127.12 g/mol. Its IUPAC name is 1-methylpyrrole-3-carbonyl fluoride.

Molecular Properties

Compound Name1-methylpyrrole-3-carbonyl fluoride
PubChem CID141055115
Molecular FormulaC6H6FNO
Molecular Weight127.12 g/mol
Exact Mass127.04
IUPAC Name1-methylpyrrole-3-carbonyl fluoride
SMILESCn1ccc(C(=O)F)c1
InChIInChI=1S/C6H6FNO/c1-8-3-2-5(4-8)6(7)9/h2-4H,1H3
InChIKeyXCRRFUIZFKPJSD-UHFFFAOYSA-N
XLogP1.13
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.12
LogP ≤ 51.13
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-3-carbonyl fluoride?
The IUPAC name of 1-methylpyrrole-3-carbonyl fluoride (CID 141055115) is 1-methylpyrrole-3-carbonyl fluoride.
What is the SMILES notation for 1-methylpyrrole-3-carbonyl fluoride?
The canonical SMILES for 1-methylpyrrole-3-carbonyl fluoride is Cn1ccc(C(=O)F)c1.
What is the InChIKey of 1-methylpyrrole-3-carbonyl fluoride?
The InChIKey is XCRRFUIZFKPJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FNO/c1-8-3-2-5(4-8)6(7)9/h2-4H,1H3.
What are the key properties of 1-methylpyrrole-3-carbonyl fluoride?
1-methylpyrrole-3-carbonyl fluoride has a molecular weight of 127.12 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrole-3-carbonyl fluoride is sourced from PubChem (CID 141055115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).