2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one

C17H20ClNO — CID 60904098

IUPAC2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
SMILESCc1ccccc1Cn1c(C)cc(C(=O)C(C)Cl)c1C
InChIInChI=1S/C17H20ClNO/c1-11-7-5-6-8-15(11)10-19-12(2)9-16(14(19)4)17(20)13(3)18/h5-9,13H,10H2,1-4H3
InChIKeyHXWZJOUURDFZOQ-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.27
Rot. Bonds4

About 2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one

2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one (PubChem CID 60904098) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
PubChem CID60904098
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one
SMILESCc1ccccc1Cn1c(C)cc(C(=O)C(C)Cl)c1C
InChIInChI=1S/C17H20ClNO/c1-11-7-5-6-8-15(11)10-19-12(2)9-16(14(19)4)17(20)13(3)18/h5-9,13H,10H2,1-4H3
InChIKeyHXWZJOUURDFZOQ-UHFFFAOYSA-N
XLogP4.27
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.27
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-[(4-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one
CID 114957176
2-chloro-1-[1-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43145781
2-chloro-1-[2,5-dimethyl-1-(3-phenylpropyl)pyrrol-3-yl]propan-1-one
CID 60906504
2-chloro-1-[2,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one
CID 62990054
2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one
CID 106188032
2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]-N-propan-2-ylacetamide
CID 43568043
2-chloro-1-[2,5-dimethyl-1-(3-methylsulfanylbutyl)pyrrol-3-yl]propan-1-one
CID 113494203
2-chloro-1-[1-(cyclopentylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43371272
2-[3-(2-chloropropanoyl)-2,5-dimethylpyrrol-1-yl]ethyl carbamate
CID 83203189
2-chloro-1-[2,5-dimethyl-1-[(1-methylcyclopentyl)methyl]pyrrol-3-yl]propan-1-one
CID 63830494
ethyl 1-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 90379206
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one (CID 60904098) is 2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one is Cc1ccccc1Cn1c(C)cc(C(=O)C(C)Cl)c1C.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one?
The InChIKey is HXWZJOUURDFZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-11-7-5-6-8-15(11)10-19-12(2)9-16(14(19)4)17(20)13(3)18/h5-9,13H,10H2,1-4H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one?
2-chloro-1-[2,5-dimethyl-1-[(2-methylphenyl)methyl]pyrrol-3-yl]propan-1-one has a molecular weight of 289.81 g/mol, XLogP of 4.27, 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-methylphenyl)methyl]pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 60904098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).