2-phenyl-1-(1H-pyrrol-2-yl)butan-1-one

C14H15NO — CID 63748008

IUPAC2-phenyl-1-(1H-pyrrol-2-yl)butan-1-one
SMILESCCC(C(=O)c1ccc[nH]1)c1ccccc1
InChIInChI=1S/C14H15NO/c1-2-12(11-7-4-3-5-8-11)14(16)13-9-6-10-15-13/h3-10,12,15H,2H2,1H3
InChIKeyCMYLNPWABTYMGN-UHFFFAOYSA-N
MW213.28 g/mol
LogP3.39
Rot. Bonds4

About 2-phenyl-1-(1H-pyrrol-2-yl)butan-1-one

2-phenyl-1-(1H-pyrrol-2-yl)butan-1-one (PubChem CID 63748008) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-phenyl-1-(1H-pyrrol-2-yl)butan-1-one.

Molecular Properties

Compound Name2-phenyl-1-(1H-pyrrol-2-yl)butan-1-one
PubChem CID63748008
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name2-phenyl-1-(1H-pyrrol-2-yl)butan-1-one
SMILESCCC(C(=O)c1ccc[nH]1)c1ccccc1
InChIInChI=1S/C14H15NO/c1-2-12(11-7-4-3-5-8-11)14(16)13-9-6-10-15-13/h3-10,12,15H,2H2,1H3
InChIKeyCMYLNPWABTYMGN-UHFFFAOYSA-N
XLogP3.39
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one
CID 63750151
1-(2,6-difluorophenyl)-2-phenylbutan-1-one
CID 114972889
(2R)-1-(4-hydroxyphenyl)-2-phenylbutan-1-one
CID 914909
N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide
CID 63184689
2-ethyl-1-(1H-pyrrol-2-yl)hexan-1-one
CID 63748723
1-(2-ethoxyphenyl)-2-phenylbutan-1-one
CID 114971123
(2R)-2-phenylbutanamide
CID 139147476
1-(4-iodophenyl)-2-phenylbutan-1-one
CID 11772471
1-(4,5-dimethylthiophen-2-yl)-2-phenylbutan-1-one
CID 101490233
amino 2-phenylbutanoate
CID 21430295
2-phenyl-1-(3-propan-2-ylphenyl)butan-1-one
CID 146007205
(2S)-1-(3-hydroxyphenyl)-2-phenylbutan-1-one
CID 125480458

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(1H-pyrrol-2-yl)butan-1-one?
The IUPAC name of 2-phenyl-1-(1H-pyrrol-2-yl)butan-1-one (CID 63748008) is 2-phenyl-1-(1H-pyrrol-2-yl)butan-1-one.
What is the SMILES notation for 2-phenyl-1-(1H-pyrrol-2-yl)butan-1-one?
The canonical SMILES for 2-phenyl-1-(1H-pyrrol-2-yl)butan-1-one is CCC(C(=O)c1ccc[nH]1)c1ccccc1.
What is the InChIKey of 2-phenyl-1-(1H-pyrrol-2-yl)butan-1-one?
The InChIKey is CMYLNPWABTYMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-2-12(11-7-4-3-5-8-11)14(16)13-9-6-10-15-13/h3-10,12,15H,2H2,1H3.
What are the key properties of 2-phenyl-1-(1H-pyrrol-2-yl)butan-1-one?
2-phenyl-1-(1H-pyrrol-2-yl)butan-1-one has a molecular weight of 213.28 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(1H-pyrrol-2-yl)butan-1-one is sourced from PubChem (CID 63748008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).