1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one

C14H13Cl2NO — CID 79098872

IUPAC1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(Cc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C14H13Cl2NO/c1-2-14(18)10-6-7-17(8-10)9-11-12(15)4-3-5-13(11)16/h3-8H,2,9H2,1H3
InChIKeyZSWISBVSZPRIMU-UHFFFAOYSA-N
MW282.17 g/mol
LogP4.44
Rot. Bonds4

About 1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one

1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one (PubChem CID 79098872) has the molecular formula C14H13Cl2NO and a molecular weight of 282.17 g/mol. Its IUPAC name is 1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one
PubChem CID79098872
Molecular FormulaC14H13Cl2NO
Molecular Weight282.17 g/mol
Exact Mass281.04
IUPAC Name1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(Cc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C14H13Cl2NO/c1-2-14(18)10-6-7-17(8-10)9-11-12(15)4-3-5-13(11)16/h3-8H,2,9H2,1H3
InChIKeyZSWISBVSZPRIMU-UHFFFAOYSA-N
XLogP4.44
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(6-methoxy-2-pyridinyl)methyl]pyrrol-3-yl]propan-1-one
CID 79099502
1-[1-(quinolin-8-ylmethyl)pyrrol-3-yl]propan-1-one
CID 79098174
1-[1-(2-methylprop-2-enyl)pyrrol-3-yl]propan-1-one
CID 79098631
1-[1-(2-bromoprop-2-enyl)pyrrol-3-yl]propan-1-one
CID 79099398
1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79098419
1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79098304
1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
CID 79098047
1-[(2,6-dichlorophenyl)methyl]pyrrole
CID 63811760
ethyl 2-(3-propanoylpyrrol-1-yl)acetate
CID 79098187
1-[1-(phenylmethoxymethyl)pyrrol-3-yl]propan-1-one
CID 102940057
N-ethyl-N-methyl-2-(3-propanoylpyrrol-1-yl)acetamide
CID 79099192
1-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79099827

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one?
The IUPAC name of 1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one (CID 79098872) is 1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one is CCC(=O)c1ccn(Cc2c(Cl)cccc2Cl)c1.
What is the InChIKey of 1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one?
The InChIKey is ZSWISBVSZPRIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO/c1-2-14(18)10-6-7-17(8-10)9-11-12(15)4-3-5-13(11)16/h3-8H,2,9H2,1H3.
What are the key properties of 1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one?
1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one has a molecular weight of 282.17 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 79098872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).