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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Related Compounds

CID 3153309
CID 3153309
CID 1536623
CID 1536623
CID 2400455
CID 2400455
CID 2115079
CID 2115079
CID 693331
CID 693331
CID 880072
CID 880072
CID 2466723
CID 2466723
CID 705254
CID 705254
CID 226225
CID 226225
CID 1537098
CID 1537098
CID 2115242
CID 2115242
CID 2442137
CID 2442137

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).