4-(1-methylpyrrol-2-yl)-4-phenylbutan-2-one

C15H17NO — CID 102404112

IUPAC4-(1-methylpyrrol-2-yl)-4-phenylbutan-2-one
SMILESCC(=O)CC(c1ccccc1)c1cccn1C
InChIInChI=1S/C15H17NO/c1-12(17)11-14(13-7-4-3-5-8-13)15-9-6-10-16(15)2/h3-10,14H,11H2,1-2H3
InChIKeyLGLDJKFZPBHBEW-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.14
Rot. Bonds4

About 4-(1-methylpyrrol-2-yl)-4-phenylbutan-2-one

4-(1-methylpyrrol-2-yl)-4-phenylbutan-2-one (PubChem CID 102404112) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 4-(1-methylpyrrol-2-yl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-(1-methylpyrrol-2-yl)-4-phenylbutan-2-one
PubChem CID102404112
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name4-(1-methylpyrrol-2-yl)-4-phenylbutan-2-one
SMILESCC(=O)CC(c1ccccc1)c1cccn1C
InChIInChI=1S/C15H17NO/c1-12(17)11-14(13-7-4-3-5-8-13)15-9-6-10-16(15)2/h3-10,14H,11H2,1-2H3
InChIKeyLGLDJKFZPBHBEW-UHFFFAOYSA-N
XLogP3.14
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4S,5S)-4-methyl-5-phenylhexan-2-one
CID 102392446
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
4-phenyl-4-(2,4,6-trimethylphenyl)butan-2-one
CID 102313835
4-phenyl-4-phosphanylbutan-2-one
CID 175348302
(4R)-5-fluoro-4-phenylpentan-2-one
CID 101477163
N-(2-hydroxy-2-phenylethyl)-1-methylpyrrole-2-carboxamide
CID 43391337
3-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)propan-1-ol
CID 102106355
(4R)-4-(2-chloro-6-hydroxyphenyl)-4-phenylbutan-2-one
CID 122398641
3-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)propan-1-ol
CID 102106350
(1S)-3-methyl-1-(1-methylpyrrol-2-yl)but-3-en-1-amine
CID 130897911
[2-(benzhydrylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284631

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrrol-2-yl)-4-phenylbutan-2-one?
The IUPAC name of 4-(1-methylpyrrol-2-yl)-4-phenylbutan-2-one (CID 102404112) is 4-(1-methylpyrrol-2-yl)-4-phenylbutan-2-one.
What is the SMILES notation for 4-(1-methylpyrrol-2-yl)-4-phenylbutan-2-one?
The canonical SMILES for 4-(1-methylpyrrol-2-yl)-4-phenylbutan-2-one is CC(=O)CC(c1ccccc1)c1cccn1C.
What is the InChIKey of 4-(1-methylpyrrol-2-yl)-4-phenylbutan-2-one?
The InChIKey is LGLDJKFZPBHBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-12(17)11-14(13-7-4-3-5-8-13)15-9-6-10-16(15)2/h3-10,14H,11H2,1-2H3.
What are the key properties of 4-(1-methylpyrrol-2-yl)-4-phenylbutan-2-one?
4-(1-methylpyrrol-2-yl)-4-phenylbutan-2-one has a molecular weight of 227.31 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrol-2-yl)-4-phenylbutan-2-one is sourced from PubChem (CID 102404112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).