1-[3-(1H-pyrrol-2-yl)phenyl]propan-1-one

C13H13NO — CID 103341584

IUPAC1-[3-(1H-pyrrol-2-yl)phenyl]propan-1-one
SMILESCCC(=O)c1cccc(-c2ccc[nH]2)c1
InChIInChI=1S/C13H13NO/c1-2-13(15)11-6-3-5-10(9-11)12-7-4-8-14-12/h3-9,14H,2H2,1H3
InChIKeyLRCYWRSAMJFSAY-UHFFFAOYSA-N
MW199.25 g/mol
LogP3.27
Rot. Bonds3

About 1-[3-(1H-pyrrol-2-yl)phenyl]propan-1-one

1-[3-(1H-pyrrol-2-yl)phenyl]propan-1-one (PubChem CID 103341584) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-[3-(1H-pyrrol-2-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-(1H-pyrrol-2-yl)phenyl]propan-1-one
PubChem CID103341584
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name1-[3-(1H-pyrrol-2-yl)phenyl]propan-1-one
SMILESCCC(=O)c1cccc(-c2ccc[nH]2)c1
InChIInChI=1S/C13H13NO/c1-2-13(15)11-6-3-5-10(9-11)12-7-4-8-14-12/h3-9,14H,2H2,1H3
InChIKeyLRCYWRSAMJFSAY-UHFFFAOYSA-N
XLogP3.27
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
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CID 145257024
ethane;1-(3-ethylphenyl)propan-1-one
CID 142830478
1-phenyl(111C)propan-1-one
CID 11159350
1-[3-(2,5-dimethoxyphenyl)phenyl]propan-1-one
CID 61033997
1-[3-(dimethylamino)phenyl]propan-1-one;hydrochloride
CID 18686743
1-[3-(difluoromethyl)phenyl]propan-1-one
CID 118813274
1-(3-methoxyphenyl)propan-1-one;propane
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CID 148597255

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-pyrrol-2-yl)phenyl]propan-1-one?
The IUPAC name of 1-[3-(1H-pyrrol-2-yl)phenyl]propan-1-one (CID 103341584) is 1-[3-(1H-pyrrol-2-yl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-(1H-pyrrol-2-yl)phenyl]propan-1-one?
The canonical SMILES for 1-[3-(1H-pyrrol-2-yl)phenyl]propan-1-one is CCC(=O)c1cccc(-c2ccc[nH]2)c1.
What is the InChIKey of 1-[3-(1H-pyrrol-2-yl)phenyl]propan-1-one?
The InChIKey is LRCYWRSAMJFSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-2-13(15)11-6-3-5-10(9-11)12-7-4-8-14-12/h3-9,14H,2H2,1H3.
What are the key properties of 1-[3-(1H-pyrrol-2-yl)phenyl]propan-1-one?
1-[3-(1H-pyrrol-2-yl)phenyl]propan-1-one has a molecular weight of 199.25 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-pyrrol-2-yl)phenyl]propan-1-one is sourced from PubChem (CID 103341584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).