5-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-2-one

C13H16ClNO3 — CID 113441321

IUPAC5-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cc(CC2CCC(=O)N2)cc(Cl)c1OC
InChIInChI=1S/C13H16ClNO3/c1-17-11-7-8(6-10(14)13(11)18-2)5-9-3-4-12(16)15-9/h6-7,9H,3-5H2,1-2H3,(H,15,16)
InChIKeyCLNVRPZLEAQXLI-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.18
Rot. Bonds4

About 5-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-2-one

5-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 113441321) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 5-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID113441321
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name5-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cc(CC2CCC(=O)N2)cc(Cl)c1OC
InChIInChI=1S/C13H16ClNO3/c1-17-11-7-8(6-10(14)13(11)18-2)5-9-3-4-12(16)15-9/h6-7,9H,3-5H2,1-2H3,(H,15,16)
InChIKeyCLNVRPZLEAQXLI-UHFFFAOYSA-N
XLogP2.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-5-methoxy-4-[(5-oxopyrrolidin-2-yl)methoxy]benzoic acid
CID 117053259
3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one
CID 43912793
3-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methyl-3H-indol-2-one
CID 53044238
2-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]pyrrolidine
CID 117476757
2-[[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]piperidine
CID 117494502
5-[[(3,4-dimethoxyphenyl)methylamino]methyl]pyrrolidin-2-one
CID 60727440
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclohexanamine
CID 834342
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 6457206
5-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-one
CID 104687060
5-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 104687017
(5R)-5-benzylpyrrolidin-2-one
CID 740530
(4R)-8-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97202571

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-2-one (CID 113441321) is 5-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-2-one is COc1cc(CC2CCC(=O)N2)cc(Cl)c1OC.
What is the InChIKey of 5-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is CLNVRPZLEAQXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-17-11-7-8(6-10(14)13(11)18-2)5-9-3-4-12(16)15-9/h6-7,9H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 5-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-2-one?
5-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 269.73 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 113441321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).