(3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone

C12H14ClNO2 — CID 63398431

IUPAC(3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
SMILESCc1ccc(O)c(C(=O)N2CCC(Cl)C2)c1
InChIInChI=1S/C12H14ClNO2/c1-8-2-3-11(15)10(6-8)12(16)14-5-4-9(13)7-14/h2-3,6,9,15H,4-5,7H2,1H3
InChIKeyZRPUUTXVKDQYBK-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.15
Rot. Bonds1

About (3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone

(3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone (PubChem CID 63398431) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone.

Molecular Properties

Compound Name(3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
PubChem CID63398431
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
SMILESCc1ccc(O)c(C(=O)N2CCC(Cl)C2)c1
InChIInChI=1S/C12H14ClNO2/c1-8-2-3-11(15)10(6-8)12(16)14-5-4-9(13)7-14/h2-3,6,9,15H,4-5,7H2,1H3
InChIKeyZRPUUTXVKDQYBK-UHFFFAOYSA-N
XLogP2.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4-chloropiperidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 63390640
[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 133119917
(3,4-dimethylpyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 79039544
(2-hydroxy-5-methylphenyl)-(4-methylazepan-1-yl)methanone
CID 62045285
(2-hydroxy-5-methylphenyl)-[3-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 114498328
(3-ethylpiperidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 43430151
(4-chloro-3-methylpiperidin-1-yl)-(2,5-dimethylphenyl)methanone
CID 114683079
[3-(2-hydroxyethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 62371639
(4-chloropiperidin-1-yl)-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299535
(3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone
CID 65460845
(2-hydroxy-5-methylphenyl)-(4-propylazepan-1-yl)methanone
CID 62079849
(2,5-dimethylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291160

Frequently Asked Questions

What is the IUPAC name of (3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone?
The IUPAC name of (3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone (CID 63398431) is (3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone.
What is the SMILES notation for (3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone?
The canonical SMILES for (3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone is Cc1ccc(O)c(C(=O)N2CCC(Cl)C2)c1.
What is the InChIKey of (3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone?
The InChIKey is ZRPUUTXVKDQYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-8-2-3-11(15)10(6-8)12(16)14-5-4-9(13)7-14/h2-3,6,9,15H,4-5,7H2,1H3.
What are the key properties of (3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone?
(3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone has a molecular weight of 239.70 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone is sourced from PubChem (CID 63398431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).