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

C15H22ClNO — CID 64686819

IUPAC2-chloro-1-[2,5-dimethyl-1-(1-methylcyclopentyl)pyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1C1(C)CCCC1
InChIInChI=1S/C15H22ClNO/c1-10-9-13(14(18)11(2)16)12(3)17(10)15(4)7-5-6-8-15/h9,11H,5-8H2,1-4H3
InChIKeyCLLWLPGDJUOASE-UHFFFAOYSA-N
MW267.80 g/mol
LogP4.20
Rot. Bonds3

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

2-chloro-1-[2,5-dimethyl-1-(1-methylcyclopentyl)pyrrol-3-yl]propan-1-one (PubChem CID 64686819) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(1-methylcyclopentyl)pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(1-methylcyclopentyl)pyrrol-3-yl]propan-1-one
PubChem CID64686819
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(1-methylcyclopentyl)pyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1C1(C)CCCC1
InChIInChI=1S/C15H22ClNO/c1-10-9-13(14(18)11(2)16)12(3)17(10)15(4)7-5-6-8-15/h9,11H,5-8H2,1-4H3
InChIKeyCLLWLPGDJUOASE-UHFFFAOYSA-N
XLogP4.20
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 54.20
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-[2,5-dimethyl-1-(1-methylcyclopentyl)pyrrol-3-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(1-methylcyclopentyl)pyrrol-3-yl]propan-1-one (CID 64686819) is 2-chloro-1-[2,5-dimethyl-1-(1-methylcyclopentyl)pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(1-methylcyclopentyl)pyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(1-methylcyclopentyl)pyrrol-3-yl]propan-1-one is Cc1cc(C(=O)C(C)Cl)c(C)n1C1(C)CCCC1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(1-methylcyclopentyl)pyrrol-3-yl]propan-1-one?
The InChIKey is CLLWLPGDJUOASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-10-9-13(14(18)11(2)16)12(3)17(10)15(4)7-5-6-8-15/h9,11H,5-8H2,1-4H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(1-methylcyclopentyl)pyrrol-3-yl]propan-1-one?
2-chloro-1-[2,5-dimethyl-1-(1-methylcyclopentyl)pyrrol-3-yl]propan-1-one has a molecular weight of 267.80 g/mol, XLogP of 4.20, 3 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-(1-methylcyclopentyl)pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 64686819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).