N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-3-nitrobenzamide

C22H17N5O5 — CID 4885953

IUPACN-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-3-nitrobenzamide
SMILESN#CC(C(=O)N1CCOCC1)=C1N=C(NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C22H17N5O5/c23-13-18(22(29)26-8-10-32-11-9-26)19-16-6-1-2-7-17(16)20(24-19)25-21(28)14-4-3-5-15(12-14)27(30)31/h1-7,12H,8-11H2,(H,24,25,28)
InChIKeyOFWDLCKZEPTTRX-UHFFFAOYSA-N
MW431.41 g/mol
LogP1.88
Rot. Bonds3

About N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-3-nitrobenzamide

N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-3-nitrobenzamide (PubChem CID 4885953) has the molecular formula C22H17N5O5 and a molecular weight of 431.41 g/mol. Its IUPAC name is N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-3-nitrobenzamide
PubChem CID4885953
Molecular FormulaC22H17N5O5
Molecular Weight431.41 g/mol
Exact Mass431.12
IUPAC NameN-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-3-nitrobenzamide
SMILESN#CC(C(=O)N1CCOCC1)=C1N=C(NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C22H17N5O5/c23-13-18(22(29)26-8-10-32-11-9-26)19-16-6-1-2-7-17(16)20(24-19)25-21(28)14-4-3-5-15(12-14)27(30)31/h1-7,12H,8-11H2,(H,24,25,28)
InChIKeyOFWDLCKZEPTTRX-UHFFFAOYSA-N
XLogP1.88
TPSA137.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide
CID 4891928
N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-2-fluorobenzamide
CID 4859667
N-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide
CID 4907748
N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 6228946
N-morpholin-4-yl-3-nitrobenzamide
CID 871425
N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 6224932
morpholin-4-yl-(3-nitrophenyl)methanethione
CID 619828
2-morpholin-4-yl-1-(3-nitrophenyl)-2-sulfanylideneethanone
CID 130429937
N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]-3-nitrobenzamide
CID 16611977
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 42160992
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854
N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 4892267

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-3-nitrobenzamide?
The IUPAC name of N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-3-nitrobenzamide (CID 4885953) is N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-3-nitrobenzamide?
The canonical SMILES for N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-3-nitrobenzamide is N#CC(C(=O)N1CCOCC1)=C1N=C(NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-3-nitrobenzamide?
The InChIKey is OFWDLCKZEPTTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O5/c23-13-18(22(29)26-8-10-32-11-9-26)19-16-6-1-2-7-17(16)20(24-19)25-21(28)14-4-3-5-15(12-14)27(30)31/h1-7,12H,8-11H2,(H,24,25,28).
What are the key properties of N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-3-nitrobenzamide?
N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-3-nitrobenzamide has a molecular weight of 431.41 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 4885953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).