3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1-benzofuran-2-carbonitrile

C14H11ClN2O2 — CID 168509213

IUPAC3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1-benzofuran-2-carbonitrile
SMILESN#Cc1oc2ccccc2c1N1CC(CCl)CC1=O
InChIInChI=1S/C14H11ClN2O2/c15-6-9-5-13(18)17(8-9)14-10-3-1-2-4-11(10)19-12(14)7-16/h1-4,9H,5-6,8H2
InChIKeyKURIYUZWYFHQIY-UHFFFAOYSA-N
MW274.71 g/mol
LogP2.90
Rot. Bonds2

About 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1-benzofuran-2-carbonitrile

3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1-benzofuran-2-carbonitrile (PubChem CID 168509213) has the molecular formula C14H11ClN2O2 and a molecular weight of 274.71 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1-benzofuran-2-carbonitrile
PubChem CID168509213
Molecular FormulaC14H11ClN2O2
Molecular Weight274.71 g/mol
Exact Mass274.05
IUPAC Name3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1-benzofuran-2-carbonitrile
SMILESN#Cc1oc2ccccc2c1N1CC(CCl)CC1=O
InChIInChI=1S/C14H11ClN2O2/c15-6-9-5-13(18)17(8-9)14-10-3-1-2-4-11(10)19-12(14)7-16/h1-4,9H,5-6,8H2
InChIKeyKURIYUZWYFHQIY-UHFFFAOYSA-N
XLogP2.90
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1-benzofuran-2-carbonitrile
CID 168710296
3,5-dichloro-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 168508590
4-(chloromethyl)-1-(4-phenyldiazenylphenyl)pyrrolidin-2-one
CID 168508906
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carbonitrile
CID 168507918
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile
CID 168507806
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 168508728
4-(chloromethyl)-1-(2-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 168509079
4-(aminomethyl)-1-dibenzofuran-2-ylpyrrolidin-2-one
CID 168660701
[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673870
4-(chloromethyl)-1-(2,6-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168508594
4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168509230
1-(2-chloro-6-methoxyphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507585

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1-benzofuran-2-carbonitrile?
The IUPAC name of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1-benzofuran-2-carbonitrile (CID 168509213) is 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1-benzofuran-2-carbonitrile?
The canonical SMILES for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1-benzofuran-2-carbonitrile is N#Cc1oc2ccccc2c1N1CC(CCl)CC1=O.
What is the InChIKey of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1-benzofuran-2-carbonitrile?
The InChIKey is KURIYUZWYFHQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2/c15-6-9-5-13(18)17(8-9)14-10-3-1-2-4-11(10)19-12(14)7-16/h1-4,9H,5-6,8H2.
What are the key properties of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1-benzofuran-2-carbonitrile?
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1-benzofuran-2-carbonitrile has a molecular weight of 274.71 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 168509213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).