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

C14H22ClNO — CID 106330600

IUPAC2-chloro-1-[2,5-dimethyl-1-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone
SMILESCCC(C)(CC)n1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C14H22ClNO/c1-6-14(5,7-2)16-10(3)8-12(11(16)4)13(17)9-15/h8H,6-7,9H2,1-5H3
InChIKeyQBXYLOUHFKOFGL-UHFFFAOYSA-N
MW255.79 g/mol
LogP4.06
Rot. Bonds5

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

2-chloro-1-[2,5-dimethyl-1-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone (PubChem CID 106330600) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone
PubChem CID106330600
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone
SMILESCCC(C)(CC)n1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C14H22ClNO/c1-6-14(5,7-2)16-10(3)8-12(11(16)4)13(17)9-15/h8H,6-7,9H2,1-5H3
InChIKeyQBXYLOUHFKOFGL-UHFFFAOYSA-N
XLogP4.06
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[2,5-dimethyl-1-(2-methylbutan-2-yl)pyrrol-3-yl]ethanone
CID 43145756
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-(4-propylcyclohexyl)pyrrol-3-yl]ethanone
CID 63549900
2-chloro-1-[2,5-dimethyl-1-[1-(5-methylfuran-2-yl)ethyl]pyrrol-3-yl]ethanone
CID 61478004
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-(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
1-[4-[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110658898
2-chloro-1-[1-(1-ethoxy-3-methylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 114114248
2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 23008552

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone (CID 106330600) is 2-chloro-1-[2,5-dimethyl-1-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone is CCC(C)(CC)n1c(C)cc(C(=O)CCl)c1C.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone?
The InChIKey is QBXYLOUHFKOFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-6-14(5,7-2)16-10(3)8-12(11(16)4)13(17)9-15/h8H,6-7,9H2,1-5H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone?
2-chloro-1-[2,5-dimethyl-1-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone has a molecular weight of 255.79 g/mol, XLogP of 4.06, 5 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-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 106330600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).