3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid

C14H10Br2N2O3 — CID 135516998

IUPAC3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1cccc(N/N=C/c2cc(Br)cc(Br)c2O)c1
InChIInChI=1S/C14H10Br2N2O3/c15-10-4-9(13(19)12(16)6-10)7-17-18-11-3-1-2-8(5-11)14(20)21/h1-7,18-19H,(H,20,21)/b17-7+
InChIKeyKXEFYLLVDPYZBT-REZTVBANSA-N
MW414.05 g/mol
LogP4.06
Rot. Bonds4

About 3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid

3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid (PubChem CID 135516998) has the molecular formula C14H10Br2N2O3 and a molecular weight of 414.05 g/mol. Its IUPAC name is 3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
PubChem CID135516998
Molecular FormulaC14H10Br2N2O3
Molecular Weight414.05 g/mol
Exact Mass411.91
IUPAC Name3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1cccc(N/N=C/c2cc(Br)cc(Br)c2O)c1
InChIInChI=1S/C14H10Br2N2O3/c15-10-4-9(13(19)12(16)6-10)7-17-18-11-3-1-2-8(5-11)14(20)21/h1-7,18-19H,(H,20,21)/b17-7+
InChIKeyKXEFYLLVDPYZBT-REZTVBANSA-N
XLogP4.06
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.05
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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'-[(E)-(3,5-Dibromo-2-hydroxyphenyl)methylidene]-4-nitrobenzohydrazide
CID 135400297
N'1-(3,5-dibromo-2-hydroxybenzylidene)-4-(dimethylamino)benzene-1-carbohydrazide
CID 135520577
3-[(3,5-Dibromo-6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]-2-methylbenzoic acid
CID 3610881
N'-(3,5-dibromo-2-hydroxybenzylidene)-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 135403109
4-acetamido-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135460498
2-[(2E)-2-(3,5-dibromo-2-hydroxybenzylidene)hydrazino]benzoic acid
CID 135685298
4-bromo-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135569113
N'-(5-bromo-2-hydroxybenzylidene)-3-nitrobenzohydrazide
CID 86261406
3-{[(1E)-(3,5-dibromo-2-hydroxyphenyl)methylene]amino}-4-methylbenzoic acid
CID 4220651
3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 9649675
2,4-dibromo-6-[(E)-(2-phenylhydrazinylidene)methyl]phenol
CID 135589407
N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]benzohydrazide
CID 135455568

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid (CID 135516998) is 3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid is O=C(O)c1cccc(N/N=C/c2cc(Br)cc(Br)c2O)c1.
What is the InChIKey of 3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is KXEFYLLVDPYZBT-REZTVBANSA-N. The full InChI is InChI=1S/C14H10Br2N2O3/c15-10-4-9(13(19)12(16)6-10)7-17-18-11-3-1-2-8(5-11)14(20)21/h1-7,18-19H,(H,20,21)/b17-7+.
What are the key properties of 3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid?
3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 414.05 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 135516998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).