N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide

C16H12BrF3N4O4 — CID 137075287

IUPACN-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESO=C(CNc1cccc(C(F)(F)F)c1)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C16H12BrF3N4O4/c17-13-6-12(24(27)28)4-9(15(13)26)7-22-23-14(25)8-21-11-3-1-2-10(5-11)16(18,19)20/h1-7,21,26H,8H2,(H,23,25)/b22-7-
InChIKeySBMJBOIAJHTQRN-HOEBFWFUSA-N
MW461.19 g/mol
LogP3.64
Rot. Bonds6

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

N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide (PubChem CID 137075287) has the molecular formula C16H12BrF3N4O4 and a molecular weight of 461.19 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
PubChem CID137075287
Molecular FormulaC16H12BrF3N4O4
Molecular Weight461.19 g/mol
Exact Mass460.00
IUPAC NameN-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESO=C(CNc1cccc(C(F)(F)F)c1)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C16H12BrF3N4O4/c17-13-6-12(24(27)28)4-9(15(13)26)7-22-23-14(25)8-21-11-3-1-2-10(5-11)16(18,19)20/h1-7,21,26H,8H2,(H,23,25)/b22-7-
InChIKeySBMJBOIAJHTQRN-HOEBFWFUSA-N
XLogP3.64
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.19
LogP ≤ 53.64
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)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
CID 135491246
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-[3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide (CID 137075287) is N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide is O=C(CNc1cccc(C(F)(F)F)c1)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-[3-(trifluoromethyl)anilino]acetamide?
The InChIKey is SBMJBOIAJHTQRN-HOEBFWFUSA-N. The full InChI is InChI=1S/C16H12BrF3N4O4/c17-13-6-12(24(27)28)4-9(15(13)26)7-22-23-14(25)8-21-11-3-1-2-10(5-11)16(18,19)20/h1-7,21,26H,8H2,(H,23,25)/b22-7-.
What are the key properties of N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide?
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide has a molecular weight of 461.19 g/mol, XLogP of 3.64, 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-[3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 137075287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).