3-(oxan-2-yl)-1-(1H-pyrrol-3-yl)propan-1-one

C12H17NO2 — CID 63952125

IUPAC3-(oxan-2-yl)-1-(1H-pyrrol-3-yl)propan-1-one
SMILESO=C(CCC1CCCCO1)c1cc[nH]c1
InChIInChI=1S/C12H17NO2/c14-12(10-6-7-13-9-10)5-4-11-3-1-2-8-15-11/h6-7,9,11,13H,1-5,8H2
InChIKeyPDCKPRNCLUFMKZ-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.55
Rot. Bonds4

About 3-(oxan-2-yl)-1-(1H-pyrrol-3-yl)propan-1-one

3-(oxan-2-yl)-1-(1H-pyrrol-3-yl)propan-1-one (PubChem CID 63952125) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-(oxan-2-yl)-1-(1H-pyrrol-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(oxan-2-yl)-1-(1H-pyrrol-3-yl)propan-1-one
PubChem CID63952125
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-(oxan-2-yl)-1-(1H-pyrrol-3-yl)propan-1-one
SMILESO=C(CCC1CCCCO1)c1cc[nH]c1
InChIInChI=1S/C12H17NO2/c14-12(10-6-7-13-9-10)5-4-11-3-1-2-8-15-11/h6-7,9,11,13H,1-5,8H2
InChIKeyPDCKPRNCLUFMKZ-UHFFFAOYSA-N
XLogP2.55
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(oxan-2-yl)-1-(4-propan-2-ylphenyl)propan-1-one
CID 63953733
1-(2,6-difluorophenyl)-3-(oxan-2-yl)propan-1-one
CID 114972950
3-(oxan-2-yl)-1-(4-propylphenyl)propan-1-one
CID 63952320
1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-2-yl)propan-1-one
CID 63953931
5-[3-(oxan-2-yl)propanoyl]furan-2-carboxylic acid
CID 106946697
1-(6-methyl-3-pyridinyl)-3-(oxan-2-yl)propan-1-one
CID 114971598
1-[4-(2-methylpropyl)phenyl]-3-(oxan-2-yl)propan-1-one
CID 63952520
1-(4-ethoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 63952921
1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 115785484
1-methyl-5-[3-(oxan-2-yl)propanoyl]-3H-indol-2-one
CID 63951120
1-(3,4-dichlorophenyl)-3-(oxolan-2-yl)propan-1-one
CID 65155022
1-(3-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65167153

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-2-yl)-1-(1H-pyrrol-3-yl)propan-1-one?
The IUPAC name of 3-(oxan-2-yl)-1-(1H-pyrrol-3-yl)propan-1-one (CID 63952125) is 3-(oxan-2-yl)-1-(1H-pyrrol-3-yl)propan-1-one.
What is the SMILES notation for 3-(oxan-2-yl)-1-(1H-pyrrol-3-yl)propan-1-one?
The canonical SMILES for 3-(oxan-2-yl)-1-(1H-pyrrol-3-yl)propan-1-one is O=C(CCC1CCCCO1)c1cc[nH]c1.
What is the InChIKey of 3-(oxan-2-yl)-1-(1H-pyrrol-3-yl)propan-1-one?
The InChIKey is PDCKPRNCLUFMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c14-12(10-6-7-13-9-10)5-4-11-3-1-2-8-15-11/h6-7,9,11,13H,1-5,8H2.
What are the key properties of 3-(oxan-2-yl)-1-(1H-pyrrol-3-yl)propan-1-one?
3-(oxan-2-yl)-1-(1H-pyrrol-3-yl)propan-1-one has a molecular weight of 207.27 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-yl)-1-(1H-pyrrol-3-yl)propan-1-one is sourced from PubChem (CID 63952125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).