N-[3-[2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C21H15BrN4O5 — CID 2858424

IUPACN-[3-[2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NN=Cc1ccc(Br)o1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H15BrN4O5/c22-19-11-10-17(31-19)13-23-25-21(28)18(24-20(27)15-4-2-1-3-5-15)12-14-6-8-16(9-7-14)26(29)30/h1-13H,(H,24,27)(H,25,28)
InChIKeyUVIFERAYLTZJQN-UHFFFAOYSA-N
MW483.28 g/mol
LogP3.87
Rot. Bonds7

About N-[3-[2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-[2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2858424) has the molecular formula C21H15BrN4O5 and a molecular weight of 483.28 g/mol. Its IUPAC name is N-[3-[2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2858424
Molecular FormulaC21H15BrN4O5
Molecular Weight483.28 g/mol
Exact Mass482.02
IUPAC NameN-[3-[2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NN=Cc1ccc(Br)o1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H15BrN4O5/c22-19-11-10-17(31-19)13-23-25-21(28)18(24-20(27)15-4-2-1-3-5-15)12-14-6-8-16(9-7-14)26(29)30/h1-13H,(H,24,27)(H,25,28)
InChIKeyUVIFERAYLTZJQN-UHFFFAOYSA-N
XLogP3.87
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.28
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 4307782
N-[(Z)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137207079
N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137207080
N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137195520
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 30491254
N-[(Z)-3-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 26368034
N-[3-[2-[(5-iodofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 4695651
[2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3647366
N-[(E)-3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137231629
N-[(Z)-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 26367994
N-[(E)-3-[2-[[5-(4-bromophenyl)furan-2-yl]methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 129441268
N-[(Z)-3-[(2E)-2-[(4,5-dibromofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 5335415

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 2858424) is N-[3-[2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(NN=Cc1ccc(Br)o1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[3-[2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is UVIFERAYLTZJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4O5/c22-19-11-10-17(31-19)13-23-25-21(28)18(24-20(27)15-4-2-1-3-5-15)12-14-6-8-16(9-7-14)26(29)30/h1-13H,(H,24,27)(H,25,28).
What are the key properties of N-[3-[2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-[2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 483.28 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2858424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).