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

C12H12ClN3O — CID 107810418

IUPAC3-chloro-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile
SMILESCNC1CCN(c2ccc(C#N)cc2Cl)C1=O
InChIInChI=1S/C12H12ClN3O/c1-15-10-4-5-16(12(10)17)11-3-2-8(7-14)6-9(11)13/h2-3,6,10,15H,4-5H2,1H3
InChIKeyKRIZTSWTQHRODQ-UHFFFAOYSA-N
MW249.70 g/mol
LogP1.54
Rot. Bonds2

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

3-chloro-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 107810418) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 3-chloro-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile
PubChem CID107810418
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name3-chloro-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile
SMILESCNC1CCN(c2ccc(C#N)cc2Cl)C1=O
InChIInChI=1S/C12H12ClN3O/c1-15-10-4-5-16(12(10)17)11-3-2-8(7-14)6-9(11)13/h2-3,6,10,15H,4-5H2,1H3
InChIKeyKRIZTSWTQHRODQ-UHFFFAOYSA-N
XLogP1.54
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile
CID 114002202
3-chloro-4-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]benzonitrile
CID 107810414
1-(2,5-dichloro-4-methylphenyl)-3-(methylamino)pyrrolidin-2-one
CID 104727309
3-bromo-4-[3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]benzonitrile
CID 107794277
1-(3,4-dichlorophenyl)-3-(methylamino)pyrrolidin-2-one
CID 54353900
3-chloro-4-(2-oxo-1,3-diazinan-1-yl)benzonitrile
CID 66731945
1-(2-chloro-4-methylphenyl)-3-(ethylamino)pyrrolidin-2-one
CID 54973272
(3R)-1-(3-chlorophenyl)-3-(methylamino)pyrrolidin-2-one
CID 94236892
3-chloro-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120875104
4-chloro-2-[3-(ethylamino)-2-oxopyrrolidin-1-yl]benzonitrile
CID 64919655
3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 63092952
3-chloro-4-(2,6-dimethylmorpholin-4-yl)benzonitrile
CID 63088038

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile (CID 107810418) is 3-chloro-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile is CNC1CCN(c2ccc(C#N)cc2Cl)C1=O.
What is the InChIKey of 3-chloro-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is KRIZTSWTQHRODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-15-10-4-5-16(12(10)17)11-3-2-8(7-14)6-9(11)13/h2-3,6,10,15H,4-5H2,1H3.
What are the key properties of 3-chloro-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile?
3-chloro-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 249.70 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 107810418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).