methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate

C15H22ClNO3 — CID 2094136

IUPACmethyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate
SMILESCOC(=O)CCCCCn1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C15H22ClNO3/c1-11-9-13(14(18)10-16)12(2)17(11)8-6-4-5-7-15(19)20-3/h9H,4-8,10H2,1-3H3
InChIKeyHMASAZDDEJNYIT-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.26
Rot. Bonds8

About methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate

methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate (PubChem CID 2094136) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate
PubChem CID2094136
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Namemethyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate
SMILESCOC(=O)CCCCCn1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C15H22ClNO3/c1-11-9-13(14(18)10-16)12(2)17(11)8-6-4-5-7-15(19)20-3/h9H,4-8,10H2,1-3H3
InChIKeyHMASAZDDEJNYIT-UHFFFAOYSA-N
XLogP3.26
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2,5-dimethyl-3-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]pyrrol-1-yl]butanoate
CID 7757208
methyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate
CID 7960058
methyl 4-[2,5-dimethyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]pyrrol-1-yl]butanoate
CID 8706849
2-chloro-1-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone
CID 62642593
[2-[1-(4-methoxy-4-oxobutyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953744
methyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate
CID 7817035
methyl 3-[2,5-dimethyl-3-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]pyrrol-1-yl]propanoate
CID 7468692
methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]butanoate
CID 8010905
methyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate
CID 7782959
methyl 4-[2,5-dimethyl-3-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]pyrrol-1-yl]butanoate
CID 9124001
methyl 3-[3-[2-(2-cyanophenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7560515
methyl 4-[3-(4-methoxy-4-oxobutyl)-6-methyl-2,4-dioxopyrimidin-1-yl]butanoate
CID 21312564

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate?
The IUPAC name of methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate (CID 2094136) is methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate.
What is the SMILES notation for methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate?
The canonical SMILES for methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate is COC(=O)CCCCCn1c(C)cc(C(=O)CCl)c1C.
What is the InChIKey of methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate?
The InChIKey is HMASAZDDEJNYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-11-9-13(14(18)10-16)12(2)17(11)8-6-4-5-7-15(19)20-3/h9H,4-8,10H2,1-3H3.
What are the key properties of methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate?
methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate has a molecular weight of 299.80 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate is sourced from PubChem (CID 2094136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).