1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]ethanone

C13H11Cl2NO — CID 79106517

IUPAC1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(Cc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C13H11Cl2NO/c1-9(17)10-4-5-16(7-10)8-11-6-12(14)2-3-13(11)15/h2-7H,8H2,1H3
InChIKeyZUHMSNBYPNUXKL-UHFFFAOYSA-N
MW268.14 g/mol
LogP4.05
Rot. Bonds3

About 1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]ethanone

1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]ethanone (PubChem CID 79106517) has the molecular formula C13H11Cl2NO and a molecular weight of 268.14 g/mol. Its IUPAC name is 1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]ethanone
PubChem CID79106517
Molecular FormulaC13H11Cl2NO
Molecular Weight268.14 g/mol
Exact Mass267.02
IUPAC Name1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(Cc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C13H11Cl2NO/c1-9(17)10-4-5-16(7-10)8-11-6-12(14)2-3-13(11)15/h2-7H,8H2,1H3
InChIKeyZUHMSNBYPNUXKL-UHFFFAOYSA-N
XLogP4.05
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 103047355
[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]methanol
CID 66398066
1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]ethanone
CID 82919579
1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79104615
1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylmethanamine
CID 66403663
[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanone
CID 103047356
1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79110166
1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]ethanone
CID 79107037
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]ethanone
CID 79107356
1-(1-propylpyrrol-3-yl)ethanone
CID 15439782
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 106865797
5-[(3-acetylpyrrol-1-yl)methyl]-7-bromo-1,4-dihydroquinoxaline-2,3-dione
CID 139812210

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]ethanone (CID 79106517) is 1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]ethanone is CC(=O)c1ccn(Cc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of 1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]ethanone?
The InChIKey is ZUHMSNBYPNUXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO/c1-9(17)10-4-5-16(7-10)8-11-6-12(14)2-3-13(11)15/h2-7H,8H2,1H3.
What are the key properties of 1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]ethanone?
1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]ethanone has a molecular weight of 268.14 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 79106517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).