2-(3-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide

C15H13BrN4O4 — CID 135420012

IUPAC2-(3-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CNc1cccc(Br)c1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C15H13BrN4O4/c16-11-2-1-3-12(7-11)17-9-15(22)19-18-8-10-6-13(20(23)24)4-5-14(10)21/h1-8,17,21H,9H2,(H,19,22)/b18-8+
InChIKeyKWYNTNDIKASWFI-QGMBQPNBSA-N
MW393.20 g/mol
LogP2.63
Rot. Bonds6

About 2-(3-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide

2-(3-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 135420012) has the molecular formula C15H13BrN4O4 and a molecular weight of 393.20 g/mol. Its IUPAC name is 2-(3-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID135420012
Molecular FormulaC15H13BrN4O4
Molecular Weight393.20 g/mol
Exact Mass392.01
IUPAC Name2-(3-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CNc1cccc(Br)c1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C15H13BrN4O4/c16-11-2-1-3-12(7-11)17-9-15(22)19-18-8-10-6-13(20(23)24)4-5-14(10)21/h1-8,17,21H,9H2,(H,19,22)/b18-8+
InChIKeyKWYNTNDIKASWFI-QGMBQPNBSA-N
XLogP2.63
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 52.63
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'-[(1E)-(5-hydroxy-2-nitrophenyl)methylene]-2-[(4-methylphenyl)amino]acetohydrazide
CID 9557028
N-ethyl-2-[2-(2-hydroxy-5-nitrobenzylidene)hydrazino]-2-oxoacetamide
CID 135438780
N-(3-bromophenyl)-5-[2-[(E)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]-5-oxopentanamide
CID 135438781
N-(4-Fluorophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439747
N-(4-Bromophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439768
3-{N'-[(E)-(2-Hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}-N-(3-methylphenyl)propanamide
CID 135497966
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (CID 135420012) is 2-(3-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is O=C(CNc1cccc(Br)c1)N/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-(3-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is KWYNTNDIKASWFI-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H13BrN4O4/c16-11-2-1-3-12(7-11)17-9-15(22)19-18-8-10-6-13(20(23)24)4-5-14(10)21/h1-8,17,21H,9H2,(H,19,22)/b18-8+.
What are the key properties of 2-(3-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
2-(3-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 393.20 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135420012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).