(5-chloro-4-methoxy-2-methylphenyl)-pyrrolidin-3-ylmethanone

C13H16ClNO2 — CID 116916868

IUPAC(5-chloro-4-methoxy-2-methylphenyl)-pyrrolidin-3-ylmethanone
SMILESCOc1cc(C)c(C(=O)C2CCNC2)cc1Cl
InChIInChI=1S/C13H16ClNO2/c1-8-5-12(17-2)11(14)6-10(8)13(16)9-3-4-15-7-9/h5-6,9,15H,3-4,7H2,1-2H3
InChIKeyUGYSLMVALAPYOK-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.45
Rot. Bonds3

About (5-chloro-4-methoxy-2-methylphenyl)-pyrrolidin-3-ylmethanone

(5-chloro-4-methoxy-2-methylphenyl)-pyrrolidin-3-ylmethanone (PubChem CID 116916868) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (5-chloro-4-methoxy-2-methylphenyl)-pyrrolidin-3-ylmethanone.

Molecular Properties

Compound Name(5-chloro-4-methoxy-2-methylphenyl)-pyrrolidin-3-ylmethanone
PubChem CID116916868
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(5-chloro-4-methoxy-2-methylphenyl)-pyrrolidin-3-ylmethanone
SMILESCOc1cc(C)c(C(=O)C2CCNC2)cc1Cl
InChIInChI=1S/C13H16ClNO2/c1-8-5-12(17-2)11(14)6-10(8)13(16)9-3-4-15-7-9/h5-6,9,15H,3-4,7H2,1-2H3
InChIKeyUGYSLMVALAPYOK-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

pyrrolidin-3-yl-(2,4,5-trimethylphenyl)methanone
CID 116568229
azetidin-3-yl-(2,5-dichloro-4-methoxyphenyl)methanone
CID 116916762
(5-chloro-2-methoxyphenyl)-pyrrolidin-3-ylmethanone
CID 116568381
azetidin-3-yl-(4-methoxy-2,5-dimethylphenyl)methanone
CID 116583756
(5-chloro-2,3,4-trimethoxyphenyl)-piperidin-4-ylmethanone
CID 96709317
azetidin-3-yl-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methanone
CID 116916740
1-(5-chloro-2-methoxy-4-methylphenyl)-2-pyrrolidin-3-ylethanone
CID 116917060
(5-chloro-2-methoxyphenyl)-[(3S)-piperidin-3-yl]methanone
CID 93188912
(2,5-dimethylphenyl)-pyrrolidin-3-ylmethanone
CID 116568434
(4-chloro-2-methoxy-5-methylphenyl)-cyclopropylmethanone;(5-chloro-2-methoxy-4-methylphenyl)-cyclopropylmethanone;ethane
CID 143337733
(4-chloro-2,5-dimethoxyphenyl)-cyclopropylmethanone
CID 82268057
azetidin-3-yl-(2,4,5-trimethylphenyl)methanone
CID 116583626

Frequently Asked Questions

What is the IUPAC name of (5-chloro-4-methoxy-2-methylphenyl)-pyrrolidin-3-ylmethanone?
The IUPAC name of (5-chloro-4-methoxy-2-methylphenyl)-pyrrolidin-3-ylmethanone (CID 116916868) is (5-chloro-4-methoxy-2-methylphenyl)-pyrrolidin-3-ylmethanone.
What is the SMILES notation for (5-chloro-4-methoxy-2-methylphenyl)-pyrrolidin-3-ylmethanone?
The canonical SMILES for (5-chloro-4-methoxy-2-methylphenyl)-pyrrolidin-3-ylmethanone is COc1cc(C)c(C(=O)C2CCNC2)cc1Cl.
What is the InChIKey of (5-chloro-4-methoxy-2-methylphenyl)-pyrrolidin-3-ylmethanone?
The InChIKey is UGYSLMVALAPYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-8-5-12(17-2)11(14)6-10(8)13(16)9-3-4-15-7-9/h5-6,9,15H,3-4,7H2,1-2H3.
What are the key properties of (5-chloro-4-methoxy-2-methylphenyl)-pyrrolidin-3-ylmethanone?
(5-chloro-4-methoxy-2-methylphenyl)-pyrrolidin-3-ylmethanone has a molecular weight of 253.73 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-4-methoxy-2-methylphenyl)-pyrrolidin-3-ylmethanone is sourced from PubChem (CID 116916868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).