6-chloro-2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3H-isoindol-1-one

C15H19ClN2O — CID 54305272

IUPAC6-chloro-2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3H-isoindol-1-one
SMILESCCN1CCC[C@@H]1CN1Cc2ccc(Cl)cc2C1=O
InChIInChI=1S/C15H19ClN2O/c1-2-17-7-3-4-13(17)10-18-9-11-5-6-12(16)8-14(11)15(18)19/h5-6,8,13H,2-4,7,9-10H2,1H3/t13-/m1/s1
InChIKeySHAZWFJAAHPGKJ-CYBMUJFWSA-N
MW278.78 g/mol
LogP2.78
Rot. Bonds3

About 6-chloro-2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3H-isoindol-1-one

6-chloro-2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3H-isoindol-1-one (PubChem CID 54305272) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 6-chloro-2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-chloro-2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3H-isoindol-1-one
PubChem CID54305272
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name6-chloro-2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3H-isoindol-1-one
SMILESCCN1CCC[C@@H]1CN1Cc2ccc(Cl)cc2C1=O
InChIInChI=1S/C15H19ClN2O/c1-2-17-7-3-4-13(17)10-18-9-11-5-6-12(16)8-14(11)15(18)19/h5-6,8,13H,2-4,7,9-10H2,1H3/t13-/m1/s1
InChIKeySHAZWFJAAHPGKJ-CYBMUJFWSA-N
XLogP2.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-imine
CID 43200228
5-chloro-3-[(1-ethylpiperidin-2-yl)methyl]-1H-benzimidazol-2-one
CID 117208083
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluorobenzamide
CID 47136529
4-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one
CID 168506636
5-amino-2-[(1-ethylpyrrolidin-2-yl)methyl]isoindole-1,3-dione
CID 43209481
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 115761462
N-[(4-chloro-2-methylphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 113461461
6-[5-(2-butylpiperidin-1-yl)pentanoyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
CID 159649136
3-[(1-ethylpyrrolidin-2-yl)methyl]-5-propylimidazolidin-4-one
CID 83251625
6-chloro-2-propan-2-yl-3H-isoindol-1-one
CID 126654239
2-(4-chloro-2-methylphenyl)-1-ethylazepan-3-amine
CID 114075962
5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 79309720

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of 6-chloro-2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3H-isoindol-1-one (CID 54305272) is 6-chloro-2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-chloro-2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 6-chloro-2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3H-isoindol-1-one is CCN1CCC[C@@H]1CN1Cc2ccc(Cl)cc2C1=O.
What is the InChIKey of 6-chloro-2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3H-isoindol-1-one?
The InChIKey is SHAZWFJAAHPGKJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-2-17-7-3-4-13(17)10-18-9-11-5-6-12(16)8-14(11)15(18)19/h5-6,8,13H,2-4,7,9-10H2,1H3/t13-/m1/s1.
What are the key properties of 6-chloro-2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3H-isoindol-1-one?
6-chloro-2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3H-isoindol-1-one has a molecular weight of 278.78 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 54305272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).