N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide

C26H19N5O4 — CID 6224932

IUPACN-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide
SMILESCC(NC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C26H19N5O4/c1-16(17-7-3-2-4-8-17)28-26(33)22(15-27)23-20-9-5-6-10-21(20)24(29-23)30-25(32)18-11-13-19(14-12-18)31(34)35/h2-14,16H,1H3,(H,28,33)(H,29,30,32)/b23-22-
InChIKeyPGEXNCTZQKDCTN-FCQUAONHSA-N
MW465.47 g/mol
LogP3.90
Rot. Bonds5

About N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide

N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide (PubChem CID 6224932) has the molecular formula C26H19N5O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide
PubChem CID6224932
Molecular FormulaC26H19N5O4
Molecular Weight465.47 g/mol
Exact Mass465.14
IUPAC NameN-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide
SMILESCC(NC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21)c1ccccc1
InChIInChI=1S/C26H19N5O4/c1-16(17-7-3-2-4-8-17)28-26(33)22(15-27)23-20-9-5-6-10-21(20)24(29-23)30-25(32)18-11-13-19(14-12-18)31(34)35/h2-14,16H,1H3,(H,28,33)(H,29,30,32)/b23-22-
InChIKeyPGEXNCTZQKDCTN-FCQUAONHSA-N
XLogP3.90
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.90
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'}

Analyze N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]benzamide
CID 4895499
N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 6228946
N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide
CID 4887911
N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 6224691
N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 4892267
N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide
CID 4891928
N-[3-[2-(butylamino)-1-cyano-2-oxoethylidene]isoindol-1-yl]-3-nitrobenzamide
CID 4907748
(Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide
CID 108839972
4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 17330712
N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-3-nitrobenzamide
CID 4885953
N-benzhydryl-4-nitrobenzamide
CID 676068
3,5-dinitro-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 4935085

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide?
The IUPAC name of N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide (CID 6224932) is N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide is CC(NC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21)c1ccccc1.
What is the InChIKey of N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide?
The InChIKey is PGEXNCTZQKDCTN-FCQUAONHSA-N. The full InChI is InChI=1S/C26H19N5O4/c1-16(17-7-3-2-4-8-17)28-26(33)22(15-27)23-20-9-5-6-10-21(20)24(29-23)30-25(32)18-11-13-19(14-12-18)31(34)35/h2-14,16H,1H3,(H,28,33)(H,29,30,32)/b23-22-.
What are the key properties of N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide?
N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide has a molecular weight of 465.47 g/mol, XLogP of 3.90, 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-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide is sourced from PubChem (CID 6224932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).