2-[(Z)-[[2-(2-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate

C16H11BrN3O4- — CID 7323591

IUPAC2-[(Z)-[[2-(2-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate
SMILESO=C(N/N=C\c1ccccc1C(=O)[O-])C(=O)Nc1ccccc1Br
InChIInChI=1S/C16H12BrN3O4/c17-12-7-3-4-8-13(12)19-14(21)15(22)20-18-9-10-5-1-2-6-11(10)16(23)24/h1-9H,(H,19,21)(H,20,22)(H,23,24)/p-1/b18-9-
InChIKeyFCDPIVWKAUUIEG-NVMNQCDNSA-M
MW389.19 g/mol
LogP0.90
Rot. Bonds4

About 2-[(Z)-[[2-(2-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate

2-[(Z)-[[2-(2-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate (PubChem CID 7323591) has the molecular formula C16H11BrN3O4- and a molecular weight of 389.19 g/mol. Its IUPAC name is 2-[(Z)-[[2-(2-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Name2-[(Z)-[[2-(2-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate
PubChem CID7323591
Molecular FormulaC16H11BrN3O4-
Molecular Weight389.19 g/mol
Exact Mass387.99
IUPAC Name2-[(Z)-[[2-(2-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate
SMILESO=C(N/N=C\c1ccccc1C(=O)[O-])C(=O)Nc1ccccc1Br
InChIInChI=1S/C16H12BrN3O4/c17-12-7-3-4-8-13(12)19-14(21)15(22)20-18-9-10-5-1-2-6-11(10)16(23)24/h1-9H,(H,19,21)(H,20,22)(H,23,24)/p-1/b18-9-
InChIKeyFCDPIVWKAUUIEG-NVMNQCDNSA-M
XLogP0.90
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromophenyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 4029992
N'-[(2-bromophenyl)methylideneamino]-N-(2-chlorophenyl)oxamide
CID 4668283
N-(2-bromophenyl)-N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide
CID 94847083
N-(2-bromophenyl)-N'-[(Z)-(4-methylphenyl)methylideneamino]oxamide
CID 6273720
N-(4-bromophenyl)-N'-[(2-bromophenyl)methylideneamino]oxamide
CID 3506666
2-[[[5-[(2Z)-2-[(2-carboxylatophenyl)methylidene]hydrazinyl]-5-oxopentanoyl]hydrazinylidene]methyl]benzoate
CID 6994325
N-(2-bromophenyl)-N'-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 94847089
N'-[(E)-(2-bromophenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 45054503
N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4583774
N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-N'-[(Z)-(2-chlorophenyl)methylideneamino]oxamide
CID 6161305
N-(2-bromophenyl)-N'-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 98057923
N-(2-bromophenyl)-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836922

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[2-(2-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of 2-[(Z)-[[2-(2-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate (CID 7323591) is 2-[(Z)-[[2-(2-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for 2-[(Z)-[[2-(2-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for 2-[(Z)-[[2-(2-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate is O=C(N/N=C\c1ccccc1C(=O)[O-])C(=O)Nc1ccccc1Br.
What is the InChIKey of 2-[(Z)-[[2-(2-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is FCDPIVWKAUUIEG-NVMNQCDNSA-M. The full InChI is InChI=1S/C16H12BrN3O4/c17-12-7-3-4-8-13(12)19-14(21)15(22)20-18-9-10-5-1-2-6-11(10)16(23)24/h1-9H,(H,19,21)(H,20,22)(H,23,24)/p-1/b18-9-.
What are the key properties of 2-[(Z)-[[2-(2-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate?
2-[(Z)-[[2-(2-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 389.19 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[2-(2-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 7323591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).