1-(3-chloro-4-pyrrol-1-ylphenyl)propan-1-one

C13H12ClNO — CID 154702901

IUPAC1-(3-chloro-4-pyrrol-1-ylphenyl)propan-1-one
SMILESCCC(=O)c1ccc(-n2cccc2)c(Cl)c1
InChIInChI=1S/C13H12ClNO/c1-2-13(16)10-5-6-12(11(14)9-10)15-7-3-4-8-15/h3-9H,2H2,1H3
InChIKeyHNGFXBARGOKMHM-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.72
Rot. Bonds3

About 1-(3-chloro-4-pyrrol-1-ylphenyl)propan-1-one

1-(3-chloro-4-pyrrol-1-ylphenyl)propan-1-one (PubChem CID 154702901) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is 1-(3-chloro-4-pyrrol-1-ylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-pyrrol-1-ylphenyl)propan-1-one
PubChem CID154702901
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name1-(3-chloro-4-pyrrol-1-ylphenyl)propan-1-one
SMILESCCC(=O)c1ccc(-n2cccc2)c(Cl)c1
InChIInChI=1S/C13H12ClNO/c1-2-13(16)10-5-6-12(11(14)9-10)15-7-3-4-8-15/h3-9H,2H2,1H3
InChIKeyHNGFXBARGOKMHM-UHFFFAOYSA-N
XLogP3.72
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-chloro-4-(hydroxymethyl)phenyl]propan-1-one
CID 118818873
1-(4-chloro-3-phenylphenyl)propan-1-one
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CID 118854904
1-(3-chloro-1H-indol-6-yl)propan-1-one
CID 69029999
3-amino-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]propan-1-one
CID 117414134
3-propanoylphenothiazine-10-carboxylic acid
CID 154096158
4-propanoylphthalaldehyde
CID 118847024
1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79098872
1-[3-(2,3-dichlorophenyl)phenyl]propan-1-one
CID 55198842
3-chloro-4-(2-oxo-1-pyridinyl)benzamide
CID 67481316
N-(2-pyrrol-1-ylphenyl)propanamide
CID 4048340
1-phenyl(111C)propan-1-one
CID 11159350

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyrrol-1-ylphenyl)propan-1-one?
The IUPAC name of 1-(3-chloro-4-pyrrol-1-ylphenyl)propan-1-one (CID 154702901) is 1-(3-chloro-4-pyrrol-1-ylphenyl)propan-1-one.
What is the SMILES notation for 1-(3-chloro-4-pyrrol-1-ylphenyl)propan-1-one?
The canonical SMILES for 1-(3-chloro-4-pyrrol-1-ylphenyl)propan-1-one is CCC(=O)c1ccc(-n2cccc2)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-pyrrol-1-ylphenyl)propan-1-one?
The InChIKey is HNGFXBARGOKMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO/c1-2-13(16)10-5-6-12(11(14)9-10)15-7-3-4-8-15/h3-9H,2H2,1H3.
What are the key properties of 1-(3-chloro-4-pyrrol-1-ylphenyl)propan-1-one?
1-(3-chloro-4-pyrrol-1-ylphenyl)propan-1-one has a molecular weight of 233.70 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyrrol-1-ylphenyl)propan-1-one is sourced from PubChem (CID 154702901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).