4-chloro-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]benzonitrile

C14H14ClN3O — CID 133357287

IUPAC4-chloro-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NC1CC(=O)N(C2CC2)C1
InChIInChI=1S/C14H14ClN3O/c15-10-2-1-9(7-16)13(5-10)17-11-6-14(19)18(8-11)12-3-4-12/h1-2,5,11-12,17H,3-4,6,8H2
InChIKeyWCQAXRHKPNZRAR-UHFFFAOYSA-N
MW275.74 g/mol
LogP2.39
Rot. Bonds3

About 4-chloro-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]benzonitrile

4-chloro-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]benzonitrile (PubChem CID 133357287) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 4-chloro-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]benzonitrile
PubChem CID133357287
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name4-chloro-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NC1CC(=O)N(C2CC2)C1
InChIInChI=1S/C14H14ClN3O/c15-10-2-1-9(7-16)13(5-10)17-11-6-14(19)18(8-11)12-3-4-12/h1-2,5,11-12,17H,3-4,6,8H2
InChIKeyWCQAXRHKPNZRAR-UHFFFAOYSA-N
XLogP2.39
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-(thian-4-ylamino)benzonitrile
CID 43681711
2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-6-fluorobenzonitrile
CID 133357352
4-chloro-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzonitrile
CID 43780560
4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-3-(trifluoromethyl)benzonitrile
CID 133357479
5-chloro-2-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]benzonitrile
CID 133417699
4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile
CID 43681516
4-[(7-chloroquinazolin-4-yl)amino]-1-cyclopropylpyrrolidin-2-one
CID 133357462
4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817293
4-(5-bromo-2-nitroanilino)-1-cyclopropylpyrrolidin-2-one
CID 133368608
4-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1-cyclopropylpyrrolidin-2-one
CID 133357473
4-chloro-2-[(1,2-dimethylpiperidin-4-yl)amino]benzonitrile
CID 79033920
5-chloro-2-(cyclopropylamino)benzonitrile
CID 62494157

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]benzonitrile (CID 133357287) is 4-chloro-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]benzonitrile is N#Cc1ccc(Cl)cc1NC1CC(=O)N(C2CC2)C1.
What is the InChIKey of 4-chloro-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]benzonitrile?
The InChIKey is WCQAXRHKPNZRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O/c15-10-2-1-9(7-16)13(5-10)17-11-6-14(19)18(8-11)12-3-4-12/h1-2,5,11-12,17H,3-4,6,8H2.
What are the key properties of 4-chloro-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]benzonitrile?
4-chloro-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]benzonitrile has a molecular weight of 275.74 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]benzonitrile is sourced from PubChem (CID 133357287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).