[4-[acetyl(pyrrol-1-yl)amino]phenyl] acetate

C14H14N2O3 — CID 13016229

IUPAC[4-[acetyl(pyrrol-1-yl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)n2cccc2)cc1
InChIInChI=1S/C14H14N2O3/c1-11(17)16(15-9-3-4-10-15)13-5-7-14(8-6-13)19-12(2)18/h3-10H,1-2H3
InChIKeyCTYMSBLCRRRKNW-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.23
Rot. Bonds3

About [4-[acetyl(pyrrol-1-yl)amino]phenyl] acetate

[4-[acetyl(pyrrol-1-yl)amino]phenyl] acetate (PubChem CID 13016229) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is [4-[acetyl(pyrrol-1-yl)amino]phenyl] acetate.

Molecular Properties

Compound Name[4-[acetyl(pyrrol-1-yl)amino]phenyl] acetate
PubChem CID13016229
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name[4-[acetyl(pyrrol-1-yl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)n2cccc2)cc1
InChIInChI=1S/C14H14N2O3/c1-11(17)16(15-9-3-4-10-15)13-5-7-14(8-6-13)19-12(2)18/h3-10H,1-2H3
InChIKeyCTYMSBLCRRRKNW-UHFFFAOYSA-N
XLogP2.23
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[acetyl(pyrrol-1-yl)amino]phenyl] acetate?
The IUPAC name of [4-[acetyl(pyrrol-1-yl)amino]phenyl] acetate (CID 13016229) is [4-[acetyl(pyrrol-1-yl)amino]phenyl] acetate.
What is the SMILES notation for [4-[acetyl(pyrrol-1-yl)amino]phenyl] acetate?
The canonical SMILES for [4-[acetyl(pyrrol-1-yl)amino]phenyl] acetate is CC(=O)Oc1ccc(N(C(C)=O)n2cccc2)cc1.
What is the InChIKey of [4-[acetyl(pyrrol-1-yl)amino]phenyl] acetate?
The InChIKey is CTYMSBLCRRRKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-11(17)16(15-9-3-4-10-15)13-5-7-14(8-6-13)19-12(2)18/h3-10H,1-2H3.
What are the key properties of [4-[acetyl(pyrrol-1-yl)amino]phenyl] acetate?
[4-[acetyl(pyrrol-1-yl)amino]phenyl] acetate has a molecular weight of 258.28 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl(pyrrol-1-yl)amino]phenyl] acetate is sourced from PubChem (CID 13016229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).