N-[(E)-1-(furan-2-yl)-3-[2-(3-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C21H16N4O6 — CID 56692594

IUPACN-[(E)-1-(furan-2-yl)-3-[2-(3-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NNC(=O)c1cccc([N+](=O)[O-])c1)/C(=C\c1ccco1)NC(=O)c1ccccc1
InChIInChI=1S/C21H16N4O6/c26-19(14-6-2-1-3-7-14)22-18(13-17-10-5-11-31-17)21(28)24-23-20(27)15-8-4-9-16(12-15)25(29)30/h1-13H,(H,22,26)(H,23,27)(H,24,28)/b18-13+
InChIKeyZWTKSMZMRKNWDV-QGOAFFKASA-N
MW420.38 g/mol
LogP2.42
Rot. Bonds6

About N-[(E)-1-(furan-2-yl)-3-[2-(3-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(furan-2-yl)-3-[2-(3-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 56692594) has the molecular formula C21H16N4O6 and a molecular weight of 420.38 g/mol. Its IUPAC name is N-[(E)-1-(furan-2-yl)-3-[2-(3-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(furan-2-yl)-3-[2-(3-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID56692594
Molecular FormulaC21H16N4O6
Molecular Weight420.38 g/mol
Exact Mass420.11
IUPAC NameN-[(E)-1-(furan-2-yl)-3-[2-(3-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NNC(=O)c1cccc([N+](=O)[O-])c1)/C(=C\c1ccco1)NC(=O)c1ccccc1
InChIInChI=1S/C21H16N4O6/c26-19(14-6-2-1-3-7-14)22-18(13-17-10-5-11-31-17)21(28)24-23-20(27)15-8-4-9-16(12-15)25(29)30/h1-13H,(H,22,26)(H,23,27)(H,24,28)/b18-13+
InChIKeyZWTKSMZMRKNWDV-QGOAFFKASA-N
XLogP2.42
TPSA143.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-1-(furan-2-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 5305148
N-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-3-nitrobenzamide
CID 4668068
N'-(3-nitrobenzoyl)furan-2-carbohydrazide
CID 3127339
N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 5001613
N-[1-(furan-2-yl)-3-(4-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 828229
N-[(E)-1-(furan-2-yl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide
CID 5344061
N-[3-(tert-butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 3095852
3-[[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]methyl]-N-methylbenzamide
CID 86942349
N-[1-(furan-2-yl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3092968
N-[3-[[3-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-2-hydroxypropyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 3821366
N-[(Z)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86942191
N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide
CID 3108515

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(furan-2-yl)-3-[2-(3-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(furan-2-yl)-3-[2-(3-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 56692594) is N-[(E)-1-(furan-2-yl)-3-[2-(3-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(furan-2-yl)-3-[2-(3-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(furan-2-yl)-3-[2-(3-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is O=C(NNC(=O)c1cccc([N+](=O)[O-])c1)/C(=C\c1ccco1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-1-(furan-2-yl)-3-[2-(3-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ZWTKSMZMRKNWDV-QGOAFFKASA-N. The full InChI is InChI=1S/C21H16N4O6/c26-19(14-6-2-1-3-7-14)22-18(13-17-10-5-11-31-17)21(28)24-23-20(27)15-8-4-9-16(12-15)25(29)30/h1-13H,(H,22,26)(H,23,27)(H,24,28)/b18-13+.
What are the key properties of N-[(E)-1-(furan-2-yl)-3-[2-(3-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(furan-2-yl)-3-[2-(3-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 420.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(furan-2-yl)-3-[2-(3-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 56692594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).