3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile

C12H13ClN2O2 — CID 106669441

IUPAC3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC(O)C(O)C2)c(Cl)c1
InChIInChI=1S/C12H13ClN2O2/c13-10-3-8(4-14)1-2-9(10)5-15-6-11(16)12(17)7-15/h1-3,11-12,16-17H,5-7H2
InChIKeyGZRYKZPWIIEYOX-UHFFFAOYSA-N
MW252.70 g/mol
LogP0.75
Rot. Bonds2

About 3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile

3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 106669441) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile
PubChem CID106669441
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC(O)C(O)C2)c(Cl)c1
InChIInChI=1S/C12H13ClN2O2/c13-10-3-8(4-14)1-2-9(10)5-15-6-11(16)12(17)7-15/h1-3,11-12,16-17H,5-7H2
InChIKeyGZRYKZPWIIEYOX-UHFFFAOYSA-N
XLogP0.75
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile
CID 102665276
3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 102669366
1-[(4-amino-2-chlorophenyl)methyl]pyrrolidine-3,4-diol
CID 106667970
3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
CID 102668228
3-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile
CID 102665521
4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile
CID 114485271
methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate
CID 102669654
3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 571813
3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile
CID 102665555
2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 102668978
3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile
CID 102669337

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile (CID 106669441) is 3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2CC(O)C(O)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is GZRYKZPWIIEYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c13-10-3-8(4-14)1-2-9(10)5-15-6-11(16)12(17)7-15/h1-3,11-12,16-17H,5-7H2.
What are the key properties of 3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile?
3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile has a molecular weight of 252.70 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 106669441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).