[1-acetyl-5-(3-chlorophenyl)pyrrol-3-yl] acetate

C14H12ClNO3 — CID 146800325

IUPAC[1-acetyl-5-(3-chlorophenyl)pyrrol-3-yl] acetate
SMILESCC(=O)Oc1cc(-c2cccc(Cl)c2)n(C(C)=O)c1
InChIInChI=1S/C14H12ClNO3/c1-9(17)16-8-13(19-10(2)18)7-14(16)11-4-3-5-12(15)6-11/h3-8H,1-2H3
InChIKeyRXTPYLPNFKKUNE-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.39
Rot. Bonds2

About [1-acetyl-5-(3-chlorophenyl)pyrrol-3-yl] acetate

[1-acetyl-5-(3-chlorophenyl)pyrrol-3-yl] acetate (PubChem CID 146800325) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is [1-acetyl-5-(3-chlorophenyl)pyrrol-3-yl] acetate.

Molecular Properties

Compound Name[1-acetyl-5-(3-chlorophenyl)pyrrol-3-yl] acetate
PubChem CID146800325
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name[1-acetyl-5-(3-chlorophenyl)pyrrol-3-yl] acetate
SMILESCC(=O)Oc1cc(-c2cccc(Cl)c2)n(C(C)=O)c1
InChIInChI=1S/C14H12ClNO3/c1-9(17)16-8-13(19-10(2)18)7-14(16)11-4-3-5-12(15)6-11/h3-8H,1-2H3
InChIKeyRXTPYLPNFKKUNE-UHFFFAOYSA-N
XLogP3.39
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
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Frequently Asked Questions

What is the IUPAC name of [1-acetyl-5-(3-chlorophenyl)pyrrol-3-yl] acetate?
The IUPAC name of [1-acetyl-5-(3-chlorophenyl)pyrrol-3-yl] acetate (CID 146800325) is [1-acetyl-5-(3-chlorophenyl)pyrrol-3-yl] acetate.
What is the SMILES notation for [1-acetyl-5-(3-chlorophenyl)pyrrol-3-yl] acetate?
The canonical SMILES for [1-acetyl-5-(3-chlorophenyl)pyrrol-3-yl] acetate is CC(=O)Oc1cc(-c2cccc(Cl)c2)n(C(C)=O)c1.
What is the InChIKey of [1-acetyl-5-(3-chlorophenyl)pyrrol-3-yl] acetate?
The InChIKey is RXTPYLPNFKKUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c1-9(17)16-8-13(19-10(2)18)7-14(16)11-4-3-5-12(15)6-11/h3-8H,1-2H3.
What are the key properties of [1-acetyl-5-(3-chlorophenyl)pyrrol-3-yl] acetate?
[1-acetyl-5-(3-chlorophenyl)pyrrol-3-yl] acetate has a molecular weight of 277.71 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyl-5-(3-chlorophenyl)pyrrol-3-yl] acetate is sourced from PubChem (CID 146800325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).