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

C18H16ClN3O — CID 133345411

IUPAC2-chloro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(N3CCCC3=O)cc2)cc1Cl
InChIInChI=1S/C18H16ClN3O/c19-17-10-15(6-5-14(17)11-20)21-12-13-3-7-16(8-4-13)22-9-1-2-18(22)23/h3-8,10,21H,1-2,9,12H2
InChIKeyBBHXSGHRSSPJDK-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.95
Rot. Bonds4

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

2-chloro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile (PubChem CID 133345411) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-chloro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile
PubChem CID133345411
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name2-chloro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(N3CCCC3=O)cc2)cc1Cl
InChIInChI=1S/C18H16ClN3O/c19-17-10-15(6-5-14(17)11-20)21-12-13-3-7-16(8-4-13)22-9-1-2-18(22)23/h3-8,10,21H,1-2,9,12H2
InChIKeyBBHXSGHRSSPJDK-UHFFFAOYSA-N
XLogP3.95
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(4-pyrrolidin-1-ylphenyl)methylamino]benzonitrile
CID 55770128
2-chloro-4-(2-oxopyrrolidin-1-yl)benzonitrile
CID 53416774
5-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]pyridine-2-carbonitrile
CID 133358833
2-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylamino)benzonitrile
CID 63939427
N-(4-chloro-3-cyanophenyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 86913737
2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816229
3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile
CID 26437129
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132614
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 43347931
methyl 4-[(3-chloro-4-cyanoanilino)methyl]benzoate
CID 43244757
1-[4-(pyrimidin-5-ylmethylamino)phenyl]pyrrolidin-2-one
CID 62758405
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]formamide
CID 64990546

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile (CID 133345411) is 2-chloro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile is N#Cc1ccc(NCc2ccc(N3CCCC3=O)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile?
The InChIKey is BBHXSGHRSSPJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c19-17-10-15(6-5-14(17)11-20)21-12-13-3-7-16(8-4-13)22-9-1-2-18(22)23/h3-8,10,21H,1-2,9,12H2.
What are the key properties of 2-chloro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile?
2-chloro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile has a molecular weight of 325.80 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 133345411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).