(2,5-dichlorophenyl)-(2-methylpyrrolidin-3-yl)methanone

C12H13Cl2NO — CID 116592107

IUPAC(2,5-dichlorophenyl)-(2-methylpyrrolidin-3-yl)methanone
SMILESCC1NCCC1C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H13Cl2NO/c1-7-9(4-5-15-7)12(16)10-6-8(13)2-3-11(10)14/h2-3,6-7,9,15H,4-5H2,1H3
InChIKeyHATLRJVPIODYAV-UHFFFAOYSA-N
MW258.15 g/mol
LogP3.17
Rot. Bonds2

About (2,5-dichlorophenyl)-(2-methylpyrrolidin-3-yl)methanone

(2,5-dichlorophenyl)-(2-methylpyrrolidin-3-yl)methanone (PubChem CID 116592107) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is (2,5-dichlorophenyl)-(2-methylpyrrolidin-3-yl)methanone.

Molecular Properties

Compound Name(2,5-dichlorophenyl)-(2-methylpyrrolidin-3-yl)methanone
PubChem CID116592107
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name(2,5-dichlorophenyl)-(2-methylpyrrolidin-3-yl)methanone
SMILESCC1NCCC1C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H13Cl2NO/c1-7-9(4-5-15-7)12(16)10-6-8(13)2-3-11(10)14/h2-3,6-7,9,15H,4-5H2,1H3
InChIKeyHATLRJVPIODYAV-UHFFFAOYSA-N
XLogP3.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chloro-2-fluorophenyl)-(2-methylpyrrolidin-3-yl)methanone
CID 116592268
(2-methylphenyl)-(2-methylpyrrolidin-3-yl)methanone
CID 116592208
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-2-methylpyrrolidine-3-carboxamide
CID 79378598
(2,5-dichlorophenyl)-pyrrolidin-3-ylmethanone
CID 116568315
N-[1-(4-chlorophenyl)ethyl]-N,2-dimethylpyrrolidine-3-carboxamide
CID 79388766
(2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
CID 82250052
(2,5-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65419188
2-(2-chlorophenyl)-1-(2-methylpyrrolidin-3-yl)ethanone
CID 116592173
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-methylpyrrolidine-3-carboxamide
CID 79388829
(3,4-dimethoxyphenyl)-(2-methylpyrrolidin-3-yl)methanone
CID 116592106
(2-methylpyrrolidin-3-yl)-thiophen-3-ylmethanone
CID 116592037
(4-aminooxolan-3-yl)-(2,5-dichlorophenyl)methanone
CID 116587500

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl)-(2-methylpyrrolidin-3-yl)methanone?
The IUPAC name of (2,5-dichlorophenyl)-(2-methylpyrrolidin-3-yl)methanone (CID 116592107) is (2,5-dichlorophenyl)-(2-methylpyrrolidin-3-yl)methanone.
What is the SMILES notation for (2,5-dichlorophenyl)-(2-methylpyrrolidin-3-yl)methanone?
The canonical SMILES for (2,5-dichlorophenyl)-(2-methylpyrrolidin-3-yl)methanone is CC1NCCC1C(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of (2,5-dichlorophenyl)-(2-methylpyrrolidin-3-yl)methanone?
The InChIKey is HATLRJVPIODYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO/c1-7-9(4-5-15-7)12(16)10-6-8(13)2-3-11(10)14/h2-3,6-7,9,15H,4-5H2,1H3.
What are the key properties of (2,5-dichlorophenyl)-(2-methylpyrrolidin-3-yl)methanone?
(2,5-dichlorophenyl)-(2-methylpyrrolidin-3-yl)methanone has a molecular weight of 258.15 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl)-(2-methylpyrrolidin-3-yl)methanone is sourced from PubChem (CID 116592107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).