2-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]benzoic acid

C15H13BrN2O4 — CID 135713651

IUPAC2-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCOc1cc(Br)cc(/C=N/Nc2ccccc2C(=O)O)c1O
InChIInChI=1S/C15H13BrN2O4/c1-22-13-7-10(16)6-9(14(13)19)8-17-18-12-5-3-2-4-11(12)15(20)21/h2-8,18-19H,1H3,(H,20,21)/b17-8+
InChIKeyAAYNNSZLZQGICC-CAOOACKPSA-N
MW365.18 g/mol
LogP3.31
Rot. Bonds5

About 2-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]benzoic acid

2-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]benzoic acid (PubChem CID 135713651) has the molecular formula C15H13BrN2O4 and a molecular weight of 365.18 g/mol. Its IUPAC name is 2-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]benzoic acid
PubChem CID135713651
Molecular FormulaC15H13BrN2O4
Molecular Weight365.18 g/mol
Exact Mass364.01
IUPAC Name2-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESCOc1cc(Br)cc(/C=N/Nc2ccccc2C(=O)O)c1O
InChIInChI=1S/C15H13BrN2O4/c1-22-13-7-10(16)6-9(14(13)19)8-17-18-12-5-3-2-4-11(12)15(20)21/h2-8,18-19H,1H3,(H,20,21)/b17-8+
InChIKeyAAYNNSZLZQGICC-CAOOACKPSA-N
XLogP3.31
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_acid_A(19)', '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

2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid
CID 871301
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136912832
2-amino-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136926350
2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 5136185
1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3947550
2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]-6-methoxyphenolate
CID 135708289
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137166744
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 137061149
2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 3698139
4-bromo-2-[[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-6-methoxyphenol
CID 135538935
4-bromo-2-[[(3,4-dichlorophenyl)hydrazinylidene]methyl]-6-methoxyphenol
CID 136704655
2-[2-[(4-bromophenyl)methylidene]hydrazinyl]benzoic acid
CID 3905063

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]benzoic acid (CID 135713651) is 2-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]benzoic acid is COc1cc(Br)cc(/C=N/Nc2ccccc2C(=O)O)c1O.
What is the InChIKey of 2-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is AAYNNSZLZQGICC-CAOOACKPSA-N. The full InChI is InChI=1S/C15H13BrN2O4/c1-22-13-7-10(16)6-9(14(13)19)8-17-18-12-5-3-2-4-11(12)15(20)21/h2-8,18-19H,1H3,(H,20,21)/b17-8+.
What are the key properties of 2-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]benzoic acid?
2-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 365.18 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 135713651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).