4-[(2E)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoic acid

C16H13BrN2O2 — CID 6899477

IUPAC4-[(2E)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(N/N=C/C(Br)=C/c2ccccc2)cc1
InChIInChI=1S/C16H13BrN2O2/c17-14(10-12-4-2-1-3-5-12)11-18-19-15-8-6-13(7-9-15)16(20)21/h1-11,19H,(H,20,21)/b14-10-,18-11+
InChIKeyIUDAOHGNPUJUAD-FJYMYNMMSA-N
MW345.20 g/mol
LogP4.22
Rot. Bonds5

About 4-[(2E)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoic acid

4-[(2E)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoic acid (PubChem CID 6899477) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 4-[(2E)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoic acid
PubChem CID6899477
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name4-[(2E)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(N/N=C/C(Br)=C/c2ccccc2)cc1
InChIInChI=1S/C16H13BrN2O2/c17-14(10-12-4-2-1-3-5-12)11-18-19-15-8-6-13(7-9-15)16(20)21/h1-11,19H,(H,20,21)/b14-10-,18-11+
InChIKeyIUDAOHGNPUJUAD-FJYMYNMMSA-N
XLogP4.22
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 54.22
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 4-[(2E)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2E)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoic acid (CID 6899477) is 4-[(2E)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2E)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2E)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoic acid is O=C(O)c1ccc(N/N=C/C(Br)=C/c2ccccc2)cc1.
What is the InChIKey of 4-[(2E)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoic acid?
The InChIKey is IUDAOHGNPUJUAD-FJYMYNMMSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c17-14(10-12-4-2-1-3-5-12)11-18-19-15-8-6-13(7-9-15)16(20)21/h1-11,19H,(H,20,21)/b14-10-,18-11+.
What are the key properties of 4-[(2E)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoic acid?
4-[(2E)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoic acid has a molecular weight of 345.20 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(Z)-2-bromo-3-phenylprop-2-enylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 6899477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).