2-chloro-1-[1-(3,3-dimethylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]propan-1-one

C15H24ClNO — CID 113457997

IUPAC2-chloro-1-[1-(3,3-dimethylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1C(C)C(C)(C)C
InChIInChI=1S/C15H24ClNO/c1-9-8-13(14(18)10(2)16)11(3)17(9)12(4)15(5,6)7/h8,10,12H,1-7H3
InChIKeyPFQHHHQKWWNNFT-UHFFFAOYSA-N
MW269.82 g/mol
LogP4.52
Rot. Bonds3

About 2-chloro-1-[1-(3,3-dimethylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]propan-1-one

2-chloro-1-[1-(3,3-dimethylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]propan-1-one (PubChem CID 113457997) has the molecular formula C15H24ClNO and a molecular weight of 269.82 g/mol. Its IUPAC name is 2-chloro-1-[1-(3,3-dimethylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[1-(3,3-dimethylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]propan-1-one
PubChem CID113457997
Molecular FormulaC15H24ClNO
Molecular Weight269.82 g/mol
Exact Mass269.15
IUPAC Name2-chloro-1-[1-(3,3-dimethylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1C(C)C(C)(C)C
InChIInChI=1S/C15H24ClNO/c1-9-8-13(14(18)10(2)16)11(3)17(9)12(4)15(5,6)7/h8,10,12H,1-7H3
InChIKeyPFQHHHQKWWNNFT-UHFFFAOYSA-N
XLogP4.52
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-(3,3-dimethylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[1-(3,3-dimethylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]propan-1-one (CID 113457997) is 2-chloro-1-[1-(3,3-dimethylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[1-(3,3-dimethylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[1-(3,3-dimethylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]propan-1-one is Cc1cc(C(=O)C(C)Cl)c(C)n1C(C)C(C)(C)C.
What is the InChIKey of 2-chloro-1-[1-(3,3-dimethylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
The InChIKey is PFQHHHQKWWNNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO/c1-9-8-13(14(18)10(2)16)11(3)17(9)12(4)15(5,6)7/h8,10,12H,1-7H3.
What are the key properties of 2-chloro-1-[1-(3,3-dimethylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]propan-1-one?
2-chloro-1-[1-(3,3-dimethylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]propan-1-one has a molecular weight of 269.82 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-(3,3-dimethylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]propan-1-one is sourced from PubChem (CID 113457997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).