4-(4-fluorobenzoyl)-1-methylpyrrole-2-carbaldehyde

C13H10FNO2 — CID 2774421

IUPAC4-(4-fluorobenzoyl)-1-methylpyrrole-2-carbaldehyde
SMILESCn1cc(C(=O)c2ccc(F)cc2)cc1C=O
InChIInChI=1S/C13H10FNO2/c1-15-7-10(6-12(15)8-16)13(17)9-2-4-11(14)5-3-9/h2-8H,1H3
InChIKeyGNMRXQTZWYXHMO-UHFFFAOYSA-N
MW231.23 g/mol
LogP2.21
Rot. Bonds3

About 4-(4-fluorobenzoyl)-1-methylpyrrole-2-carbaldehyde

4-(4-fluorobenzoyl)-1-methylpyrrole-2-carbaldehyde (PubChem CID 2774421) has the molecular formula C13H10FNO2 and a molecular weight of 231.23 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)-1-methylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)-1-methylpyrrole-2-carbaldehyde
PubChem CID2774421
Molecular FormulaC13H10FNO2
Molecular Weight231.23 g/mol
Exact Mass231.07
IUPAC Name4-(4-fluorobenzoyl)-1-methylpyrrole-2-carbaldehyde
SMILESCn1cc(C(=O)c2ccc(F)cc2)cc1C=O
InChIInChI=1S/C13H10FNO2/c1-15-7-10(6-12(15)8-16)13(17)9-2-4-11(14)5-3-9/h2-8H,1H3
InChIKeyGNMRXQTZWYXHMO-UHFFFAOYSA-N
XLogP2.21
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorobenzoyl)-1-methylpyrrole-2-carbaldehyde?
The IUPAC name of 4-(4-fluorobenzoyl)-1-methylpyrrole-2-carbaldehyde (CID 2774421) is 4-(4-fluorobenzoyl)-1-methylpyrrole-2-carbaldehyde.
What is the SMILES notation for 4-(4-fluorobenzoyl)-1-methylpyrrole-2-carbaldehyde?
The canonical SMILES for 4-(4-fluorobenzoyl)-1-methylpyrrole-2-carbaldehyde is Cn1cc(C(=O)c2ccc(F)cc2)cc1C=O.
What is the InChIKey of 4-(4-fluorobenzoyl)-1-methylpyrrole-2-carbaldehyde?
The InChIKey is GNMRXQTZWYXHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2/c1-15-7-10(6-12(15)8-16)13(17)9-2-4-11(14)5-3-9/h2-8H,1H3.
What are the key properties of 4-(4-fluorobenzoyl)-1-methylpyrrole-2-carbaldehyde?
4-(4-fluorobenzoyl)-1-methylpyrrole-2-carbaldehyde has a molecular weight of 231.23 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)-1-methylpyrrole-2-carbaldehyde is sourced from PubChem (CID 2774421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).