2-chloro-1-[2,5-dimethyl-1-(2-methylbutan-2-yl)pyrrol-3-yl]ethanone

C13H20ClNO — CID 43145756

IUPAC2-chloro-1-[2,5-dimethyl-1-(2-methylbutan-2-yl)pyrrol-3-yl]ethanone
SMILESCCC(C)(C)n1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C13H20ClNO/c1-6-13(4,5)15-9(2)7-11(10(15)3)12(16)8-14/h7H,6,8H2,1-5H3
InChIKeyHNUKQJVPRUCPAJ-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.67
Rot. Bonds4

About 2-chloro-1-[2,5-dimethyl-1-(2-methylbutan-2-yl)pyrrol-3-yl]ethanone

2-chloro-1-[2,5-dimethyl-1-(2-methylbutan-2-yl)pyrrol-3-yl]ethanone (PubChem CID 43145756) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(2-methylbutan-2-yl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(2-methylbutan-2-yl)pyrrol-3-yl]ethanone
PubChem CID43145756
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(2-methylbutan-2-yl)pyrrol-3-yl]ethanone
SMILESCCC(C)(C)n1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C13H20ClNO/c1-6-13(4,5)15-9(2)7-11(10(15)3)12(16)8-14/h7H,6,8H2,1-5H3
InChIKeyHNUKQJVPRUCPAJ-UHFFFAOYSA-N
XLogP3.67
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[2,5-dimethyl-1-(2-methylbutan-2-yl)pyrrol-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-1-[2,5-dimethyl-1-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone
CID 106330600
1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 110654182
2-chloro-1-[1-(1H-imidazol-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 63563181
2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylpropyl)pyrrol-3-yl]ethanone
CID 63957827
2-chloro-1-[2,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrrol-3-yl]ethanone
CID 62642593
2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone
CID 63549900
2-chloro-1-[1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 106303213
methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate
CID 2094136
2-chloro-1-[1-[2-[cyclopropyl(methyl)amino]ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 62979236
2-(4-benzylpiperazin-1-yl)-1-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654213
2-chloro-1-[1-[(3-ethyl-2-pyridinyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 82748548
2-chloro-1-[2,5-dimethyl-1-(2-prop-2-enylsulfanylethyl)pyrrol-3-yl]ethanone
CID 106432200

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(2-methylbutan-2-yl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(2-methylbutan-2-yl)pyrrol-3-yl]ethanone (CID 43145756) is 2-chloro-1-[2,5-dimethyl-1-(2-methylbutan-2-yl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(2-methylbutan-2-yl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(2-methylbutan-2-yl)pyrrol-3-yl]ethanone is CCC(C)(C)n1c(C)cc(C(=O)CCl)c1C.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(2-methylbutan-2-yl)pyrrol-3-yl]ethanone?
The InChIKey is HNUKQJVPRUCPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-6-13(4,5)15-9(2)7-11(10(15)3)12(16)8-14/h7H,6,8H2,1-5H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(2-methylbutan-2-yl)pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-(2-methylbutan-2-yl)pyrrol-3-yl]ethanone has a molecular weight of 241.76 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-(2-methylbutan-2-yl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 43145756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).