N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluoroanilino)acetamide

C15H12BrFN4O4 — CID 137180733

IUPACN-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluoroanilino)acetamide
SMILESO=C(CNc1ccc(F)cc1)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C15H12BrFN4O4/c16-13-6-12(21(24)25)5-9(15(13)23)7-19-20-14(22)8-18-11-3-1-10(17)2-4-11/h1-7,18,23H,8H2,(H,20,22)/b19-7-
InChIKeyBXYXKZQXDYZYJF-GXHLCREISA-N
MW411.19 g/mol
LogP2.76
Rot. Bonds6

About N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluoroanilino)acetamide

N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluoroanilino)acetamide (PubChem CID 137180733) has the molecular formula C15H12BrFN4O4 and a molecular weight of 411.19 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluoroanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluoroanilino)acetamide
PubChem CID137180733
Molecular FormulaC15H12BrFN4O4
Molecular Weight411.19 g/mol
Exact Mass410.00
IUPAC NameN-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluoroanilino)acetamide
SMILESO=C(CNc1ccc(F)cc1)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C15H12BrFN4O4/c16-13-6-12(21(24)25)5-9(15(13)23)7-19-20-14(22)8-18-11-3-1-10(17)2-4-11/h1-7,18,23H,8H2,(H,20,22)/b19-7-
InChIKeyBXYXKZQXDYZYJF-GXHLCREISA-N
XLogP2.76
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.19
LogP ≤ 52.76
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dibromo-4-methylanilino)-N'-(2-hydroxy-5-nitrobenzylidene)acetohydrazide
CID 135419707
N-(3-bromophenyl)-5-[2-[(E)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]-5-oxopentanamide
CID 135438781
N-(4-Bromophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439768
N-(3-bromophenyl)-N-[2-(2-{2-hydroxy-5-nitrobenzylidene}hydrazino)-2-oxoethyl]benzenesulfonamide
CID 135509006
N''-(2-hydroxy-5-nitrobenzylidene)-2-(3,5-dibromo-4-methylphenylamino)acetohydrazide
CID 135932939
2-Bromo-N-({N'-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}methyl)benzamide
CID 135420022
4-{[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 1286572
N'-[(E)-(2-Hydroxy-5-nitrophenyl)methylidene]-2-(phenylamino)acetohydrazide
CID 135821460
2-[(4-Bromophenyl)amino]-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]butanehydrazide
CID 135679122
N-(4-bromophenyl)-4-[(3-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)methylhydrazo]-4-oxobutanamide
CID 3666486
N'-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-3-fluorobenzohydrazide
CID 135504494
2-[(4-Fluorophenyl)amino]-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135804461

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluoroanilino)acetamide?
The IUPAC name of N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluoroanilino)acetamide (CID 137180733) is N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluoroanilino)acetamide.
What is the SMILES notation for N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluoroanilino)acetamide?
The canonical SMILES for N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluoroanilino)acetamide is O=C(CNc1ccc(F)cc1)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluoroanilino)acetamide?
The InChIKey is BXYXKZQXDYZYJF-GXHLCREISA-N. The full InChI is InChI=1S/C15H12BrFN4O4/c16-13-6-12(21(24)25)5-9(15(13)23)7-19-20-14(22)8-18-11-3-1-10(17)2-4-11/h1-7,18,23H,8H2,(H,20,22)/b19-7-.
What are the key properties of N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluoroanilino)acetamide?
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluoroanilino)acetamide has a molecular weight of 411.19 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-fluoroanilino)acetamide is sourced from PubChem (CID 137180733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).