N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide

C23H19N5O4 — CID 4891928

IUPACN-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide
SMILESN#CC(C(=O)N1CCCCC1)=C1N=C(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C23H19N5O4/c24-14-19(23(30)27-12-4-1-5-13-27)20-17-6-2-3-7-18(17)21(25-20)26-22(29)15-8-10-16(11-9-15)28(31)32/h2-3,6-11H,1,4-5,12-13H2,(H,25,26,29)
InChIKeyONAIOFMITHUHQV-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.03
Rot. Bonds3

About N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide

N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide (PubChem CID 4891928) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide
PubChem CID4891928
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC NameN-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide
SMILESN#CC(C(=O)N1CCCCC1)=C1N=C(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C23H19N5O4/c24-14-19(23(30)27-12-4-1-5-13-27)20-17-6-2-3-7-18(17)21(25-20)26-22(29)15-8-10-16(11-9-15)28(31)32/h2-3,6-11H,1,4-5,12-13H2,(H,25,26,29)
InChIKeyONAIOFMITHUHQV-UHFFFAOYSA-N
XLogP3.03
TPSA128.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-3-nitrobenzamide
CID 4885953
N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 6224932
N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 6228946
4-tert-butyl-N-[3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4973078
N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 4892267
N-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide
CID 4907748
N-[3-(azepane-1-carbonyl)phenyl]-4-nitrobenzamide
CID 26159233
4-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 4932409
4-nitro-N'-(2-oxo-2-pyrrolidin-1-ylacetyl)benzohydrazide
CID 17386597
N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3002807
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 5440631
N-benzo[cd]indol-2-yl-4-nitrobenzamide
CID 3878556

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide?
The IUPAC name of N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide (CID 4891928) is N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide?
The canonical SMILES for N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide is N#CC(C(=O)N1CCCCC1)=C1N=C(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide?
The InChIKey is ONAIOFMITHUHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4/c24-14-19(23(30)27-12-4-1-5-13-27)20-17-6-2-3-7-18(17)21(25-20)26-22(29)15-8-10-16(11-9-15)28(31)32/h2-3,6-11H,1,4-5,12-13H2,(H,25,26,29).
What are the key properties of N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide?
N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide has a molecular weight of 429.44 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide is sourced from PubChem (CID 4891928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).