2-bromo-N-[2-[(2Z)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

C16H12Br2N4O5 — CID 135420022

IUPAC2-bromo-N-[2-[(2Z)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1ccccc1Br)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C16H12Br2N4O5/c17-12-4-2-1-3-11(12)16(25)19-8-14(23)21-20-7-9-5-10(22(26)27)6-13(18)15(9)24/h1-7,24H,8H2,(H,19,25)(H,21,23)/b20-7-
InChIKeyDSSSFRWNSCISFA-SCDVKCJHSA-N
MW500.10 g/mol
LogP2.71
Rot. Bonds6

About 2-bromo-N-[2-[(2Z)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

2-bromo-N-[2-[(2Z)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 135420022) has the molecular formula C16H12Br2N4O5 and a molecular weight of 500.10 g/mol. Its IUPAC name is 2-bromo-N-[2-[(2Z)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-[(2Z)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID135420022
Molecular FormulaC16H12Br2N4O5
Molecular Weight500.10 g/mol
Exact Mass497.92
IUPAC Name2-bromo-N-[2-[(2Z)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1ccccc1Br)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C16H12Br2N4O5/c17-12-4-2-1-3-11(12)16(25)19-8-14(23)21-20-7-9-5-10(22(26)27)6-13(18)15(9)24/h1-7,24H,8H2,(H,19,25)(H,21,23)/b20-7-
InChIKeyDSSSFRWNSCISFA-SCDVKCJHSA-N
XLogP2.71
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.10
LogP ≤ 52.71
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''-(2-hydroxy-5-nitrobenzylidene)-2-(3,5-dibromo-4-methylphenylamino)acetohydrazide
CID 135932939
3-Fluoro-N-({N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}methyl)benzamide
CID 135479606
N'-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-3-fluorobenzohydrazide
CID 135504494
2-Bromo-N-(2-{2-[(E)-1-(3-hydroxy-4-nitrophenyl)methylidene]hydrazino}-2-oxoethyl)benzamide
CID 9598229
N'-(3-bromo-2-hydroxy-5-nitrobenzylidene)-4-methylbenzohydrazide
CID 135446539
N'-(3-bromo-2-hydroxy-5-nitrobenzylidene)-2-[(2-methylphenyl)amino]acetohydrazide
CID 135515707
N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-fluorobenzamide
CID 3859443
3-fluoro-N-[2-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4195125
2-bromo-6-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-4-nitrophenolate
CID 5649502
2-[(Z)-[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7035772
3-fluoro-N-[2-[(2Z)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135562222

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[(2Z)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 2-bromo-N-[2-[(2Z)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 135420022) is 2-bromo-N-[2-[(2Z)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-[(2Z)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-[(2Z)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is O=C(CNC(=O)c1ccccc1Br)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of 2-bromo-N-[2-[(2Z)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is DSSSFRWNSCISFA-SCDVKCJHSA-N. The full InChI is InChI=1S/C16H12Br2N4O5/c17-12-4-2-1-3-11(12)16(25)19-8-14(23)21-20-7-9-5-10(22(26)27)6-13(18)15(9)24/h1-7,24H,8H2,(H,19,25)(H,21,23)/b20-7-.
What are the key properties of 2-bromo-N-[2-[(2Z)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
2-bromo-N-[2-[(2Z)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 500.10 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[(2Z)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 135420022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).