1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-one

C12H14N2O2 — CID 79108031

IUPAC1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1ccn(Cc2cnoc2)c1
InChIInChI=1S/C12H14N2O2/c1-2-3-12(15)11-4-5-14(8-11)7-10-6-13-16-9-10/h4-6,8-9H,2-3,7H2,1H3
InChIKeyNXBDDIWGSPIIQV-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.51
Rot. Bonds5

About 1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-one

1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-one (PubChem CID 79108031) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-one
PubChem CID79108031
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1ccn(Cc2cnoc2)c1
InChIInChI=1S/C12H14N2O2/c1-2-3-12(15)11-4-5-14(8-11)7-10-6-13-16-9-10/h4-6,8-9H,2-3,7H2,1H3
InChIKeyNXBDDIWGSPIIQV-UHFFFAOYSA-N
XLogP2.51
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-one?
The IUPAC name of 1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-one (CID 79108031) is 1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-one?
The canonical SMILES for 1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-one is CCCC(=O)c1ccn(Cc2cnoc2)c1.
What is the InChIKey of 1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-one?
The InChIKey is NXBDDIWGSPIIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-3-12(15)11-4-5-14(8-11)7-10-6-13-16-9-10/h4-6,8-9H,2-3,7H2,1H3.
What are the key properties of 1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-one?
1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-one has a molecular weight of 218.26 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,2-oxazol-4-ylmethyl)pyrrol-3-yl]butan-1-one is sourced from PubChem (CID 79108031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).