2,3-dichloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-5-methylbenzonitrile

C13H14Cl2N2O — CID 59370522

IUPAC2,3-dichloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-5-methylbenzonitrile
SMILESCc1cc(C#N)c(Cl)c(Cl)c1N1CC[C@H](O)[C@@H]1C
InChIInChI=1S/C13H14Cl2N2O/c1-7-5-9(6-16)11(14)12(15)13(7)17-4-3-10(18)8(17)2/h5,8,10,18H,3-4H2,1-2H3/t8-,10-/m0/s1
InChIKeyAOMQZLSZKQVRON-WPRPVWTQSA-N
MW285.17 g/mol
LogP3.13
Rot. Bonds1

About 2,3-dichloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-5-methylbenzonitrile

2,3-dichloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-5-methylbenzonitrile (PubChem CID 59370522) has the molecular formula C13H14Cl2N2O and a molecular weight of 285.17 g/mol. Its IUPAC name is 2,3-dichloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-5-methylbenzonitrile.

Molecular Properties

Compound Name2,3-dichloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-5-methylbenzonitrile
PubChem CID59370522
Molecular FormulaC13H14Cl2N2O
Molecular Weight285.17 g/mol
Exact Mass284.05
IUPAC Name2,3-dichloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-5-methylbenzonitrile
SMILESCc1cc(C#N)c(Cl)c(Cl)c1N1CC[C@H](O)[C@@H]1C
InChIInChI=1S/C13H14Cl2N2O/c1-7-5-9(6-16)11(14)12(15)13(7)17-4-3-10(18)8(17)2/h5,8,10,18H,3-4H2,1-2H3/t8-,10-/m0/s1
InChIKeyAOMQZLSZKQVRON-WPRPVWTQSA-N
XLogP3.13
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,3-dichloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-5-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
CID 59370500
4-[(2R,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile
CID 68968460
4-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]-1-benzothiophene-7-carbonitrile
CID 68713644
4-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3,6-dimethylbenzonitrile
CID 89039446
4-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-chlorobenzonitrile
CID 103442451
4-[[(7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile
CID 70946252
4-(4-amino-2-methylpiperidin-1-yl)-2-chlorobenzonitrile
CID 115313477
2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile
CID 107927910
4-[(7S,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 71081026
4-[(1R,7aR)-7-hydroxy-3-oxo-1-(trifluoromethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 149240374
2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile
CID 107106376
5-chloro-2-[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
CID 125183701

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-5-methylbenzonitrile?
The IUPAC name of 2,3-dichloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-5-methylbenzonitrile (CID 59370522) is 2,3-dichloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-5-methylbenzonitrile.
What is the SMILES notation for 2,3-dichloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-5-methylbenzonitrile?
The canonical SMILES for 2,3-dichloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-5-methylbenzonitrile is Cc1cc(C#N)c(Cl)c(Cl)c1N1CC[C@H](O)[C@@H]1C.
What is the InChIKey of 2,3-dichloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-5-methylbenzonitrile?
The InChIKey is AOMQZLSZKQVRON-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H14Cl2N2O/c1-7-5-9(6-16)11(14)12(15)13(7)17-4-3-10(18)8(17)2/h5,8,10,18H,3-4H2,1-2H3/t8-,10-/m0/s1.
What are the key properties of 2,3-dichloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-5-methylbenzonitrile?
2,3-dichloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-5-methylbenzonitrile has a molecular weight of 285.17 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-5-methylbenzonitrile is sourced from PubChem (CID 59370522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).