4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid

C13H18N2O2 — CID 126969277

IUPAC4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid
SMILESCC(=NNc1ccc(C(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C13H18N2O2/c1-9(13(2,3)4)14-15-11-7-5-10(6-8-11)12(16)17/h5-8,15H,1-4H3,(H,16,17)
InChIKeyDPXODFNNJOCVPS-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.22
Rot. Bonds3

About 4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid

4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid (PubChem CID 126969277) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid
PubChem CID126969277
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid
SMILESCC(=NNc1ccc(C(=O)O)cc1)C(C)(C)C
InChIInChI=1S/C13H18N2O2/c1-9(13(2,3)4)14-15-11-7-5-10(6-8-11)12(16)17/h5-8,15H,1-4H3,(H,16,17)
InChIKeyDPXODFNNJOCVPS-UHFFFAOYSA-N
XLogP3.22
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.22
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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Related Compounds

N-(3,3-dimethylbutan-2-ylideneamino)aniline
CID 85176493
4-[2-(3-methylbutan-2-ylidene)hydrazinyl]benzoic acid
CID 71340445
4-[(2Z)-2-(1-nitroethylidene)hydrazinyl]benzoic acid
CID 50887410
4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid
CID 5354683
4-[2-(1-cyclopropylethylidene)hydrazinyl]benzoic acid
CID 3385757
4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid
CID 4873305
4-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]benzoic acid
CID 5378098
4-[(2Z)-2-[1-(2,5-dimethylphenyl)ethylidene]hydrazinyl]benzoic acid
CID 9012816
4-[(2E)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylidene]hydrazinyl]benzoic acid
CID 75406056
4-[(2Z)-2-[1-(3-aminophenyl)ethylidene]hydrazinyl]benzoic acid
CID 9013147
4-[(2Z)-2-[1-(4-hydroxyphenyl)propylidene]hydrazinyl]benzoic acid
CID 136713353
2-[(E)-N-(4-carboxyanilino)-C-methylcarbonimidoyl]-4-methylphenolate
CID 135823955

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid?
The IUPAC name of 4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid (CID 126969277) is 4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid?
The canonical SMILES for 4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid is CC(=NNc1ccc(C(=O)O)cc1)C(C)(C)C.
What is the InChIKey of 4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid?
The InChIKey is DPXODFNNJOCVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9(13(2,3)4)14-15-11-7-5-10(6-8-11)12(16)17/h5-8,15H,1-4H3,(H,16,17).
What are the key properties of 4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid?
4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid has a molecular weight of 234.30 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid is sourced from PubChem (CID 126969277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).