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

C22H19N5O4 — CID 4907748

IUPACN-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide
SMILESCCCCNC(=O)C(C#N)=C1N=C(NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C22H19N5O4/c1-2-3-11-24-22(29)18(13-23)19-16-9-4-5-10-17(16)20(25-19)26-21(28)14-7-6-8-15(12-14)27(30)31/h4-10,12H,2-3,11H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyHQKODJPSLSKBGV-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.94
Rot. Bonds6

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

N-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide (PubChem CID 4907748) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide
PubChem CID4907748
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC NameN-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide
SMILESCCCCNC(=O)C(C#N)=C1N=C(NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C22H19N5O4/c1-2-3-11-24-22(29)18(13-23)19-16-9-4-5-10-17(16)20(25-19)26-21(28)14-7-6-8-15(12-14)27(30)31/h4-10,12H,2-3,11H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyHQKODJPSLSKBGV-UHFFFAOYSA-N
XLogP2.94
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-nitrobenzamide
CID 6228946
N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-3-nitrobenzamide
CID 4885953
N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 4892267
N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 6224932
N-[3-[1-cyano-2-oxo-2-(propylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 4974917
N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide
CID 4891928
N-[(E)-1-(butylamino)-3-(3-nitrophenyl)-1-oxobut-2-en-2-yl]benzamide
CID 99899365
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-(2,6-diethylphenyl)-3-nitrobenzamide
CID 731505
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide?
The IUPAC name of N-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide (CID 4907748) is N-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide is CCCCNC(=O)C(C#N)=C1N=C(NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of N-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide?
The InChIKey is HQKODJPSLSKBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-2-3-11-24-22(29)18(13-23)19-16-9-4-5-10-17(16)20(25-19)26-21(28)14-7-6-8-15(12-14)27(30)31/h4-10,12H,2-3,11H2,1H3,(H,24,29)(H,25,26,28).
What are the key properties of N-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide?
N-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide has a molecular weight of 417.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 4907748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).