1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione

C14H16ClNO2 — CID 54876515

IUPAC1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCCC1c1ccccc1Cl
InChIInChI=1S/C14H16ClNO2/c1-10(17)9-14(18)16-8-4-7-13(16)11-5-2-3-6-12(11)15/h2-3,5-6,13H,4,7-9H2,1H3
InChIKeyQWZBQTLOFNCYBM-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.98
Rot. Bonds3

About 1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione

1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione (PubChem CID 54876515) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione
PubChem CID54876515
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCCC1c1ccccc1Cl
InChIInChI=1S/C14H16ClNO2/c1-10(17)9-14(18)16-8-4-7-13(16)11-5-2-3-6-12(11)15/h2-3,5-6,13H,4,7-9H2,1H3
InChIKeyQWZBQTLOFNCYBM-UHFFFAOYSA-N
XLogP2.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 53017065
N-[4-[2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 87028050
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(cyclopentylamino)ethanone
CID 60947722
(2R)-2-(2-chlorophenyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 94196270
2-(2-chlorophenyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 47330063
3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 62727780
[2-(2-chlorophenyl)pyrrolidin-1-yl]-phenylmethanone
CID 61061635
1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 94080739
ethyl 2-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]acetate
CID 94610145
(2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
CID 93076875
(2S)-2-(2-chlorophenyl)-N-cyclopentylpyrrolidine-1-carboxamide
CID 51694860
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(5-methyl-1,2-oxazol-3-yl)ethanone
CID 71866977

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione?
The IUPAC name of 1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione (CID 54876515) is 1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione.
What is the SMILES notation for 1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione?
The canonical SMILES for 1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione is CC(=O)CC(=O)N1CCCC1c1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione?
The InChIKey is QWZBQTLOFNCYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-10(17)9-14(18)16-8-4-7-13(16)11-5-2-3-6-12(11)15/h2-3,5-6,13H,4,7-9H2,1H3.
What are the key properties of 1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione?
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione has a molecular weight of 265.74 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione is sourced from PubChem (CID 54876515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).