2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]benzoic acid

C12H9BrN2O2S — CID 45327660

IUPAC2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccccc1N/N=C/c1cc(Br)cs1
InChIInChI=1S/C12H9BrN2O2S/c13-8-5-9(18-7-8)6-14-15-11-4-2-1-3-10(11)12(16)17/h1-7,15H,(H,16,17)/b14-6+
InChIKeyXIGSUQGNELONDX-MKMNVTDBSA-N
MW325.19 g/mol
LogP3.65
Rot. Bonds4

About 2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]benzoic acid

2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]benzoic acid (PubChem CID 45327660) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]benzoic acid
PubChem CID45327660
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccccc1N/N=C/c1cc(Br)cs1
InChIInChI=1S/C12H9BrN2O2S/c13-8-5-9(18-7-8)6-14-15-11-4-2-1-3-10(11)12(16)17/h1-7,15H,(H,16,17)/b14-6+
InChIKeyXIGSUQGNELONDX-MKMNVTDBSA-N
XLogP3.65
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]benzoic acid (CID 45327660) is 2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]benzoic acid is O=C(O)c1ccccc1N/N=C/c1cc(Br)cs1.
What is the InChIKey of 2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is XIGSUQGNELONDX-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c13-8-5-9(18-7-8)6-14-15-11-4-2-1-3-10(11)12(16)17/h1-7,15H,(H,16,17)/b14-6+.
What are the key properties of 2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]benzoic acid?
2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 325.19 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(4-bromothiophen-2-yl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 45327660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).