2-[(Z)-[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-4-nitrophenolate

C16H12FN4O5- — CID 7035772

IUPAC2-[(Z)-[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-4-nitrophenolate
SMILESO=C(CNC(=O)c1cccc(F)c1)N/N=C\c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C16H13FN4O5/c17-12-3-1-2-10(6-12)16(24)18-9-15(23)20-19-8-11-7-13(21(25)26)4-5-14(11)22/h1-8,22H,9H2,(H,18,24)(H,20,23)/p-1/b19-8-
InChIKeySWJJOTUCDHONTP-UWVJOHFNSA-M
MW359.29 g/mol
LogP0.69
Rot. Bonds6

About 2-[(Z)-[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-4-nitrophenolate

2-[(Z)-[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-4-nitrophenolate (PubChem CID 7035772) has the molecular formula C16H12FN4O5- and a molecular weight of 359.29 g/mol. Its IUPAC name is 2-[(Z)-[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(Z)-[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-4-nitrophenolate
PubChem CID7035772
Molecular FormulaC16H12FN4O5-
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC Name2-[(Z)-[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-4-nitrophenolate
SMILESO=C(CNC(=O)c1cccc(F)c1)N/N=C\c1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C16H13FN4O5/c17-12-3-1-2-10(6-12)16(24)18-9-15(23)20-19-8-11-7-13(21(25)26)4-5-14(11)22/h1-8,22H,9H2,(H,18,24)(H,20,23)/p-1/b19-8-
InChIKeySWJJOTUCDHONTP-UWVJOHFNSA-M
XLogP0.69
TPSA136.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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'-(2-hydroxy-5-nitrobenzylidene)-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 135421588
N-(4-Fluorophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439747
4-Fluoro-N-({N'-[(E)-(4-hydroxy-3-nitrophenyl)methylidene]hydrazinecarbonyl}methyl)benzamide
CID 135521495
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide
CID 4509211
3-fluoro-N-{2-[2-(3-nitrobenzylidene)hydrazino]-2-oxoethyl}benzamide
CID 6868766
3-fluoro-N-{2-[(2E)-2-(2-methoxy-5-nitrobenzylidene)hydrazino]-2-oxoethyl}benzamide
CID 9596327
N-(2-{2-[(E)-1-(2-Methoxy-5-nitrophenyl)methylidene]hydrazino}-2-oxoethyl)-2,2-diphenylacetamide
CID 9597520
2-Methoxy-N-({N'-[(E)-(4-nitrophenyl)methylidene]hydrazinecarbonyl}methyl)benzamide
CID 9688759
2-Bromo-N-({N'-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}methyl)benzamide
CID 135420022
3-fluoro-N-{2-[(2E)-2-(4-hydroxy-3-nitrobenzylidene)hydrazino]-2-oxoethyl}benzamide
CID 135479424
N-[2-[2-[(E)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 135616988
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]benzohydrazide
CID 135804363

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
The IUPAC name of 2-[(Z)-[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-4-nitrophenolate (CID 7035772) is 2-[(Z)-[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(Z)-[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
The canonical SMILES for 2-[(Z)-[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-4-nitrophenolate is O=C(CNC(=O)c1cccc(F)c1)N/N=C\c1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 2-[(Z)-[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
The InChIKey is SWJJOTUCDHONTP-UWVJOHFNSA-M. The full InChI is InChI=1S/C16H13FN4O5/c17-12-3-1-2-10(6-12)16(24)18-9-15(23)20-19-8-11-7-13(21(25)26)4-5-14(11)22/h1-8,22H,9H2,(H,18,24)(H,20,23)/p-1/b19-8-.
What are the key properties of 2-[(Z)-[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
2-[(Z)-[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-4-nitrophenolate has a molecular weight of 359.29 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-4-nitrophenolate is sourced from PubChem (CID 7035772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).