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

C12H11ClN2O2 — CID 168663652

IUPAC3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC(CO)CC2=O)c(Cl)c1
InChIInChI=1S/C12H11ClN2O2/c13-10-3-8(5-14)1-2-11(10)15-6-9(7-16)4-12(15)17/h1-3,9,16H,4,6-7H2
InChIKeyZYMUQSQYEQEYKN-UHFFFAOYSA-N
MW250.68 g/mol
LogP1.56
Rot. Bonds2

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

3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 168663652) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.68 g/mol. Its IUPAC name is 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile
PubChem CID168663652
Molecular FormulaC12H11ClN2O2
Molecular Weight250.68 g/mol
Exact Mass250.05
IUPAC Name3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CC(CO)CC2=O)c(Cl)c1
InChIInChI=1S/C12H11ClN2O2/c13-10-3-8(5-14)1-2-11(10)15-6-9(7-16)4-12(15)17/h1-3,9,16H,4,6-7H2
InChIKeyZYMUQSQYEQEYKN-UHFFFAOYSA-N
XLogP1.56
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
CID 168671407
1-(2-chloro-4-cyanophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718905
methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662293
3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 168508590
1-(2-chloro-5-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663464
1-(2,4-dichloro-5-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663323
6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile
CID 168663615
1-(3,4-dichloro-2-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663351
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 168508728
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile
CID 168507806
3-ethyl-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzonitrile
CID 168669889
1-(5-acetyl-2-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662051

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile (CID 168663652) is 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2CC(CO)CC2=O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is ZYMUQSQYEQEYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c13-10-3-8(5-14)1-2-11(10)15-6-9(7-16)4-12(15)17/h1-3,9,16H,4,6-7H2.
What are the key properties of 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile?
3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 250.68 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 168663652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).