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

C15H17ClN2O — CID 79044429

IUPAC2-chloro-1-[2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrol-3-yl]propan-1-one
SMILESCc1ncccc1-n1c(C)cc(C(=O)C(C)Cl)c1C
InChIInChI=1S/C15H17ClN2O/c1-9-8-13(15(19)10(2)16)12(4)18(9)14-6-5-7-17-11(14)3/h5-8,10H,1-4H3
InChIKeyWSIPHIMQJQEQAX-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.61
Rot. Bonds3

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

2-chloro-1-[2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrol-3-yl]propan-1-one (PubChem CID 79044429) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrol-3-yl]propan-1-one
PubChem CID79044429
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrol-3-yl]propan-1-one
SMILESCc1ncccc1-n1c(C)cc(C(=O)C(C)Cl)c1C
InChIInChI=1S/C15H17ClN2O/c1-9-8-13(15(19)10(2)16)12(4)18(9)14-6-5-7-17-11(14)3/h5-8,10H,1-4H3
InChIKeyWSIPHIMQJQEQAX-UHFFFAOYSA-N
XLogP3.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrole-3-carboxylic acid
CID 79042723
2-chloro-1-[2,5-dimethyl-1-(2-methylsulfanylphenyl)pyrrol-3-yl]propan-1-one
CID 107645544
1-[1-(2-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 103480966
2-chloro-1-[1-(4-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43145773
2-chloro-1-[1-(4-fluoro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328450
2-chloro-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328389
1-[1-(2-bromo-5-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 107629390
2-chloro-1-[1-(5-chloro-2-pyridinyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43145778
1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 81289143
2-chloro-1-[2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrol-3-yl]propan-1-one
CID 43328380
2-chloro-1-[1-(2,6-dibromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328379
1-[1-(1,3-benzothiazol-6-yl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 107800028

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrol-3-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrol-3-yl]propan-1-one (CID 79044429) is 2-chloro-1-[2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrol-3-yl]propan-1-one is Cc1ncccc1-n1c(C)cc(C(=O)C(C)Cl)c1C.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrol-3-yl]propan-1-one?
The InChIKey is WSIPHIMQJQEQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-9-8-13(15(19)10(2)16)12(4)18(9)14-6-5-7-17-11(14)3/h5-8,10H,1-4H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrol-3-yl]propan-1-one?
2-chloro-1-[2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrol-3-yl]propan-1-one has a molecular weight of 276.77 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 79044429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).