3-chloro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile

C12H13ClN2O — CID 63092296

IUPAC3-chloro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCC2CO)c(Cl)c1
InChIInChI=1S/C12H13ClN2O/c13-11-6-9(7-14)3-4-12(11)15-5-1-2-10(15)8-16/h3-4,6,10,16H,1-2,5,8H2
InChIKeyLZRYGFCOWPUDLV-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.17
Rot. Bonds2

About 3-chloro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile

3-chloro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 63092296) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 3-chloro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
PubChem CID63092296
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name3-chloro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCC2CO)c(Cl)c1
InChIInChI=1S/C12H13ClN2O/c13-11-6-9(7-14)3-4-12(11)15-5-1-2-10(15)8-16/h3-4,6,10,16H,1-2,5,8H2
InChIKeyLZRYGFCOWPUDLV-UHFFFAOYSA-N
XLogP2.17
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide
CID 63087200
5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 114890498
3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile
CID 116636869
3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 12018198
[1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol
CID 104891529
[1-(2,3-dichlorophenyl)pyrrolidin-2-yl]methanol
CID 117028440
2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid
CID 61371884
3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 63092952
[1-(4-amino-2-iodophenyl)pyrrolidin-2-yl]methanol
CID 66093339
[1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]piperidin-2-yl]methanol
CID 81147829
1-[1-(4-cyano-2-fluorophenyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide
CID 71976834
3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 81152031

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile (CID 63092296) is 3-chloro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2CCCC2CO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is LZRYGFCOWPUDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-11-6-9(7-14)3-4-12(11)15-5-1-2-10(15)8-16/h3-4,6,10,16H,1-2,5,8H2.
What are the key properties of 3-chloro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile?
3-chloro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 236.70 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 63092296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).