2-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]benzoic acid

C15H11BrN2O3 — CID 6904661

IUPAC2-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]benzoic acid
SMILESO=C(N/N=C/c1ccccc1C(=O)O)c1ccccc1Br
InChIInChI=1S/C15H11BrN2O3/c16-13-8-4-3-7-12(13)14(19)18-17-9-10-5-1-2-6-11(10)15(20)21/h1-9H,(H,18,19)(H,20,21)/b17-9+
InChIKeyRPLVSSRSRVNDNU-RQZCQDPDSA-N
MW347.17 g/mol
LogP2.91
Rot. Bonds4

About 2-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]benzoic acid

2-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]benzoic acid (PubChem CID 6904661) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is 2-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]benzoic acid
PubChem CID6904661
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC Name2-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]benzoic acid
SMILESO=C(N/N=C/c1ccccc1C(=O)O)c1ccccc1Br
InChIInChI=1S/C15H11BrN2O3/c16-13-8-4-3-7-12(13)14(19)18-17-9-10-5-1-2-6-11(10)15(20)21/h1-9H,(H,18,19)(H,20,21)/b17-9+
InChIKeyRPLVSSRSRVNDNU-RQZCQDPDSA-N
XLogP2.91
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]benzoic acid (CID 6904661) is 2-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]benzoic acid is O=C(N/N=C/c1ccccc1C(=O)O)c1ccccc1Br.
What is the InChIKey of 2-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]benzoic acid?
The InChIKey is RPLVSSRSRVNDNU-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c16-13-8-4-3-7-12(13)14(19)18-17-9-10-5-1-2-6-11(10)15(20)21/h1-9H,(H,18,19)(H,20,21)/b17-9+.
What are the key properties of 2-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]benzoic acid?
2-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]benzoic acid has a molecular weight of 347.17 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6904661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).