3-chloro-4-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]benzonitrile

C15H16ClN3O — CID 107810414

IUPAC3-chloro-4-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCC(NC3CC3)C2=O)c(Cl)c1
InChIInChI=1S/C15H16ClN3O/c16-12-8-10(9-17)3-6-14(12)19-7-1-2-13(15(19)20)18-11-4-5-11/h3,6,8,11,13,18H,1-2,4-5,7H2
InChIKeyQGVFERUXNJDPLG-UHFFFAOYSA-N
MW289.77 g/mol
LogP2.46
Rot. Bonds3

About 3-chloro-4-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]benzonitrile

3-chloro-4-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]benzonitrile (PubChem CID 107810414) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 3-chloro-4-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]benzonitrile
PubChem CID107810414
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name3-chloro-4-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCC(NC3CC3)C2=O)c(Cl)c1
InChIInChI=1S/C15H16ClN3O/c16-12-8-10(9-17)3-6-14(12)19-7-1-2-13(15(19)20)18-11-4-5-11/h3,6,8,11,13,18H,1-2,4-5,7H2
InChIKeyQGVFERUXNJDPLG-UHFFFAOYSA-N
XLogP2.46
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile
CID 107810418
3-bromo-4-[3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]benzonitrile
CID 107794277
3-chloro-4-(2-oxo-1,3-diazinan-1-yl)benzonitrile
CID 66731945
2-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]-6-methylbenzonitrile
CID 107801583
3-bromo-4-(3-bromo-2-oxopiperidin-1-yl)benzonitrile
CID 107794215
1-(2-bromo-6-chloro-4-fluorophenyl)-3-(cyclopropylamino)piperidin-2-one
CID 107617205
N-[(3S)-1-(2,4-dichlorophenyl)-2-oxopiperidin-3-yl]-2-hydroxyacetamide
CID 124850811
1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide
CID 63087200
3-bromo-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile
CID 114002202
1-(4-fluoro-2-methylphenyl)-3-(oxan-4-ylamino)piperidin-2-one
CID 118740667
3-chloro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 63092296
2-[3-(ethylamino)-2-oxopiperidin-1-yl]-5-fluorobenzonitrile
CID 82685698

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]benzonitrile (CID 107810414) is 3-chloro-4-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCCC(NC3CC3)C2=O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]benzonitrile?
The InChIKey is QGVFERUXNJDPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c16-12-8-10(9-17)3-6-14(12)19-7-1-2-13(15(19)20)18-11-4-5-11/h3,6,8,11,13,18H,1-2,4-5,7H2.
What are the key properties of 3-chloro-4-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]benzonitrile?
3-chloro-4-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]benzonitrile has a molecular weight of 289.77 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(cyclopropylamino)-2-oxopiperidin-1-yl]benzonitrile is sourced from PubChem (CID 107810414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).