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

C13H14ClN3O — CID 64919655

IUPAC4-chloro-2-[3-(ethylamino)-2-oxopyrrolidin-1-yl]benzonitrile
SMILESCCNC1CCN(c2cc(Cl)ccc2C#N)C1=O
InChIInChI=1S/C13H14ClN3O/c1-2-16-11-5-6-17(13(11)18)12-7-10(14)4-3-9(12)8-15/h3-4,7,11,16H,2,5-6H2,1H3
InChIKeyKQAYFHJUULQFNM-UHFFFAOYSA-N
MW263.73 g/mol
LogP1.93
Rot. Bonds3

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

4-chloro-2-[3-(ethylamino)-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 64919655) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 4-chloro-2-[3-(ethylamino)-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[3-(ethylamino)-2-oxopyrrolidin-1-yl]benzonitrile
PubChem CID64919655
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name4-chloro-2-[3-(ethylamino)-2-oxopyrrolidin-1-yl]benzonitrile
SMILESCCNC1CCN(c2cc(Cl)ccc2C#N)C1=O
InChIInChI=1S/C13H14ClN3O/c1-2-16-11-5-6-17(13(11)18)12-7-10(14)4-3-9(12)8-15/h3-4,7,11,16H,2,5-6H2,1H3
InChIKeyKQAYFHJUULQFNM-UHFFFAOYSA-N
XLogP1.93
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(ethylamino)-2-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-chloro-2-[3-(ethylamino)-2-oxopyrrolidin-1-yl]benzonitrile (CID 64919655) is 4-chloro-2-[3-(ethylamino)-2-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-chloro-2-[3-(ethylamino)-2-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-chloro-2-[3-(ethylamino)-2-oxopyrrolidin-1-yl]benzonitrile is CCNC1CCN(c2cc(Cl)ccc2C#N)C1=O.
What is the InChIKey of 4-chloro-2-[3-(ethylamino)-2-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is KQAYFHJUULQFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-2-16-11-5-6-17(13(11)18)12-7-10(14)4-3-9(12)8-15/h3-4,7,11,16H,2,5-6H2,1H3.
What are the key properties of 4-chloro-2-[3-(ethylamino)-2-oxopyrrolidin-1-yl]benzonitrile?
4-chloro-2-[3-(ethylamino)-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 263.73 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(ethylamino)-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 64919655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).