N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide

C15H12BrN3O6 — CID 136844887

IUPACN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
SMILESCOc1cc(/C=N\NC(=O)c2cc([N+](=O)[O-])ccc2O)cc(Br)c1O
InChIInChI=1S/C15H12BrN3O6/c1-25-13-5-8(4-11(16)14(13)21)7-17-18-15(22)10-6-9(19(23)24)2-3-12(10)20/h2-7,20-21H,1H3,(H,18,22)/b17-7-
InChIKeyXCGOYJFSPWAXQT-IDUWFGFVSA-N
MW410.18 g/mol
LogP2.54
Rot. Bonds5

About N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide (PubChem CID 136844887) has the molecular formula C15H12BrN3O6 and a molecular weight of 410.18 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
PubChem CID136844887
Molecular FormulaC15H12BrN3O6
Molecular Weight410.18 g/mol
Exact Mass408.99
IUPAC NameN-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
SMILESCOc1cc(/C=N\NC(=O)c2cc([N+](=O)[O-])ccc2O)cc(Br)c1O
InChIInChI=1S/C15H12BrN3O6/c1-25-13-5-8(4-11(16)14(13)21)7-17-18-15(22)10-6-9(19(23)24)2-3-12(10)20/h2-7,20-21H,1H3,(H,18,22)/b17-7-
InChIKeyXCGOYJFSPWAXQT-IDUWFGFVSA-N
XLogP2.54
TPSA134.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.18
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide
CID 135468612
2-hydroxy-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-5-nitrobenzamide
CID 6265393
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 137170315
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 2643124
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3886313
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 136664184
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-nitrophenoxy)acetamide
CID 5009007
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 126054390
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136919937
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 135579559
N-[(E)-3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137231629
2-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitrobenzamide
CID 3358963

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide?
The IUPAC name of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide (CID 136844887) is N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide.
What is the SMILES notation for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide?
The canonical SMILES for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide is COc1cc(/C=N\NC(=O)c2cc([N+](=O)[O-])ccc2O)cc(Br)c1O.
What is the InChIKey of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide?
The InChIKey is XCGOYJFSPWAXQT-IDUWFGFVSA-N. The full InChI is InChI=1S/C15H12BrN3O6/c1-25-13-5-8(4-11(16)14(13)21)7-17-18-15(22)10-6-9(19(23)24)2-3-12(10)20/h2-7,20-21H,1H3,(H,18,22)/b17-7-.
What are the key properties of N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide?
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide has a molecular weight of 410.18 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide is sourced from PubChem (CID 136844887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).