(1-ethylpyrrol-2-yl)methyl acetate

C9H13NO2 — CID 54371883

IUPAC(1-ethylpyrrol-2-yl)methyl acetate
SMILESCCn1cccc1COC(C)=O
InChIInChI=1S/C9H13NO2/c1-3-10-6-4-5-9(10)7-12-8(2)11/h4-6H,3,7H2,1-2H3
InChIKeyBOWNACKTBLKESY-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.57
Rot. Bonds3

About (1-ethylpyrrol-2-yl)methyl acetate

(1-ethylpyrrol-2-yl)methyl acetate (PubChem CID 54371883) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (1-ethylpyrrol-2-yl)methyl acetate.

Molecular Properties

Compound Name(1-ethylpyrrol-2-yl)methyl acetate
PubChem CID54371883
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(1-ethylpyrrol-2-yl)methyl acetate
SMILESCCn1cccc1COC(C)=O
InChIInChI=1S/C9H13NO2/c1-3-10-6-4-5-9(10)7-12-8(2)11/h4-6H,3,7H2,1-2H3
InChIKeyBOWNACKTBLKESY-UHFFFAOYSA-N
XLogP1.57
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrrol-2-yl)methyl acetate?
The IUPAC name of (1-ethylpyrrol-2-yl)methyl acetate (CID 54371883) is (1-ethylpyrrol-2-yl)methyl acetate.
What is the SMILES notation for (1-ethylpyrrol-2-yl)methyl acetate?
The canonical SMILES for (1-ethylpyrrol-2-yl)methyl acetate is CCn1cccc1COC(C)=O.
What is the InChIKey of (1-ethylpyrrol-2-yl)methyl acetate?
The InChIKey is BOWNACKTBLKESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-10-6-4-5-9(10)7-12-8(2)11/h4-6H,3,7H2,1-2H3.
What are the key properties of (1-ethylpyrrol-2-yl)methyl acetate?
(1-ethylpyrrol-2-yl)methyl acetate has a molecular weight of 167.21 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrrol-2-yl)methyl acetate is sourced from PubChem (CID 54371883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).