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

C22H19N5O4 — CID 6228946

IUPACN-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
SMILESCC(C)CNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C22H19N5O4/c1-13(2)12-24-22(29)18(11-23)19-16-5-3-4-6-17(16)20(25-19)26-21(28)14-7-9-15(10-8-14)27(30)31/h3-10,13H,12H2,1-2H3,(H,24,29)(H,25,26,28)/b19-18-
InChIKeyBEXPENZCOKKYOS-HNENSFHCSA-N
MW417.43 g/mol
LogP2.79
Rot. Bonds5

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

N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide (PubChem CID 6228946) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
PubChem CID6228946
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC NameN-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
SMILESCC(C)CNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C22H19N5O4/c1-13(2)12-24-22(29)18(11-23)19-16-5-3-4-6-17(16)20(25-19)26-21(28)14-7-9-15(10-8-14)27(30)31/h3-10,13H,12H2,1-2H3,(H,24,29)(H,25,26,28)/b19-18-
InChIKeyBEXPENZCOKKYOS-HNENSFHCSA-N
XLogP2.79
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
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-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide
CID 6228760
N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 6224932
N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 4892267
N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide
CID 4908751
N-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide
CID 4907748
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]-3-nitrobenzamide
CID 4885953
N-(2-methylpropyl)-2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoacetamide
CID 3402771
N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
CID 6227688
N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide
CID 4887911
N-[3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 4974917
N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 6224691

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide?
The IUPAC name of N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide (CID 6228946) is N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide is CC(C)CNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide?
The InChIKey is BEXPENZCOKKYOS-HNENSFHCSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-13(2)12-24-22(29)18(11-23)19-16-5-3-4-6-17(16)20(25-19)26-21(28)14-7-9-15(10-8-14)27(30)31/h3-10,13H,12H2,1-2H3,(H,24,29)(H,25,26,28)/b19-18-.
What are the key properties of N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide?
N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide has a molecular weight of 417.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide is sourced from PubChem (CID 6228946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).