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

C16H24ClNO — CID 63830494

IUPAC2-chloro-1-[2,5-dimethyl-1-[(1-methylcyclopentyl)methyl]pyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1CC1(C)CCCC1
InChIInChI=1S/C16H24ClNO/c1-11-9-14(15(19)12(2)17)13(3)18(11)10-16(4)7-5-6-8-16/h9,12H,5-8,10H2,1-4H3
InChIKeyIGHMWBQNTVFYCB-UHFFFAOYSA-N
MW281.83 g/mol
LogP4.50
Rot. Bonds4

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

2-chloro-1-[2,5-dimethyl-1-[(1-methylcyclopentyl)methyl]pyrrol-3-yl]propan-1-one (PubChem CID 63830494) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-[(1-methylcyclopentyl)methyl]pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-[(1-methylcyclopentyl)methyl]pyrrol-3-yl]propan-1-one
PubChem CID63830494
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name2-chloro-1-[2,5-dimethyl-1-[(1-methylcyclopentyl)methyl]pyrrol-3-yl]propan-1-one
SMILESCc1cc(C(=O)C(C)Cl)c(C)n1CC1(C)CCCC1
InChIInChI=1S/C16H24ClNO/c1-11-9-14(15(19)12(2)17)13(3)18(11)10-16(4)7-5-6-8-16/h9,12H,5-8,10H2,1-4H3
InChIKeyIGHMWBQNTVFYCB-UHFFFAOYSA-N
XLogP4.50
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 54.50
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)methyl]pyrrol-3-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-[(1-methylcyclopentyl)methyl]pyrrol-3-yl]propan-1-one (CID 63830494) is 2-chloro-1-[2,5-dimethyl-1-[(1-methylcyclopentyl)methyl]pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-[(1-methylcyclopentyl)methyl]pyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-[(1-methylcyclopentyl)methyl]pyrrol-3-yl]propan-1-one is Cc1cc(C(=O)C(C)Cl)c(C)n1CC1(C)CCCC1.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-[(1-methylcyclopentyl)methyl]pyrrol-3-yl]propan-1-one?
The InChIKey is IGHMWBQNTVFYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-11-9-14(15(19)12(2)17)13(3)18(11)10-16(4)7-5-6-8-16/h9,12H,5-8,10H2,1-4H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-[(1-methylcyclopentyl)methyl]pyrrol-3-yl]propan-1-one?
2-chloro-1-[2,5-dimethyl-1-[(1-methylcyclopentyl)methyl]pyrrol-3-yl]propan-1-one has a molecular weight of 281.83 g/mol, XLogP of 4.50, 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-[(1-methylcyclopentyl)methyl]pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 63830494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).