N-[3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C23H18N4O5 — CID 135822304

IUPACN-[3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1O)C(=Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C23H18N4O5/c28-21-18(12-7-13-20(21)27(31)32)15-24-26-23(30)19(14-16-8-3-1-4-9-16)25-22(29)17-10-5-2-6-11-17/h1-15,28H,(H,25,29)(H,26,30)/b19-14?,24-15+
InChIKeyWSCADKIISKLEFG-RXZOQBRASA-N
MW430.42 g/mol
LogP3.22
Rot. Bonds7

About N-[3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 135822304) has the molecular formula C23H18N4O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is N-[3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
PubChem CID135822304
Molecular FormulaC23H18N4O5
Molecular Weight430.42 g/mol
Exact Mass430.13
IUPAC NameN-[3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1O)C(=Cc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C23H18N4O5/c28-21-18(12-7-13-20(21)27(31)32)15-24-26-23(30)19(14-16-8-3-1-4-9-16)25-22(29)17-10-5-2-6-11-17/h1-15,28H,(H,25,29)(H,26,30)/b19-14?,24-15+
InChIKeyWSCADKIISKLEFG-RXZOQBRASA-N
XLogP3.22
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135601224
N-[(E)-3-[(2Z)-2-[(4,5-dihydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 136892753
N-[(Z)-3-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 26368034
N-[(Z)-3-[(2Z)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1-(2-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135915933
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5172675
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-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137207079
N-[1-[4-(dimethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5136449
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 137173396
N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137195520
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 43926689
N-[(E)-3-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 136897276

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 135822304) is N-[3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is O=C(N/N=C/c1cccc([N+](=O)[O-])c1O)C(=Cc1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is WSCADKIISKLEFG-RXZOQBRASA-N. The full InChI is InChI=1S/C23H18N4O5/c28-21-18(12-7-13-20(21)27(31)32)15-24-26-23(30)19(14-16-8-3-1-4-9-16)25-22(29)17-10-5-2-6-11-17/h1-15,28H,(H,25,29)(H,26,30)/b19-14?,24-15+.
What are the key properties of N-[3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
N-[3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 430.42 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135822304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).