4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]cyclohexan-1-one

C13H17NO2 — CID 116874213

IUPAC4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]cyclohexan-1-one
SMILESO=C1CCC(C2(c3cc[nH]c3)COC2)CC1
InChIInChI=1S/C13H17NO2/c15-12-3-1-10(2-4-12)13(8-16-9-13)11-5-6-14-7-11/h5-7,10,14H,1-4,8-9H2
InChIKeyVNFVYVKMWBREOX-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.04
Rot. Bonds2

About 4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]cyclohexan-1-one

4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]cyclohexan-1-one (PubChem CID 116874213) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]cyclohexan-1-one
PubChem CID116874213
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]cyclohexan-1-one
SMILESO=C1CCC(C2(c3cc[nH]c3)COC2)CC1
InChIInChI=1S/C13H17NO2/c15-12-3-1-10(2-4-12)13(8-16-9-13)11-5-6-14-7-11/h5-7,10,14H,1-4,8-9H2
InChIKeyVNFVYVKMWBREOX-UHFFFAOYSA-N
XLogP2.04
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]cyclohexan-1-one?
The IUPAC name of 4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]cyclohexan-1-one (CID 116874213) is 4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]cyclohexan-1-one?
The canonical SMILES for 4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]cyclohexan-1-one is O=C1CCC(C2(c3cc[nH]c3)COC2)CC1.
What is the InChIKey of 4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]cyclohexan-1-one?
The InChIKey is VNFVYVKMWBREOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-12-3-1-10(2-4-12)13(8-16-9-13)11-5-6-14-7-11/h5-7,10,14H,1-4,8-9H2.
What are the key properties of 4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]cyclohexan-1-one?
4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]cyclohexan-1-one has a molecular weight of 219.28 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-pyrrol-3-yl)oxetan-3-yl]cyclohexan-1-one is sourced from PubChem (CID 116874213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).