4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid

C12H14N2O4 — CID 5354683

IUPAC4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid
SMILESC/C(CCC(=O)O)=N\Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H14N2O4/c1-8(2-7-11(15)16)13-14-10-5-3-9(4-6-10)12(17)18/h3-6,14H,2,7H2,1H3,(H,15,16)(H,17,18)/b13-8+
InChIKeyXIOOXVJWYYRFAM-MDWZMJQESA-N
MW250.25 g/mol
LogP2.04
Rot. Bonds6

About 4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid

4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid (PubChem CID 5354683) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid
PubChem CID5354683
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid
SMILESC/C(CCC(=O)O)=N\Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H14N2O4/c1-8(2-7-11(15)16)13-14-10-5-3-9(4-6-10)12(17)18/h3-6,14H,2,7H2,1H3,(H,15,16)(H,17,18)/b13-8+
InChIKeyXIOOXVJWYYRFAM-MDWZMJQESA-N
XLogP2.04
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-[(4-methoxyphenyl)hydrazinylidene]pentanoic acid
CID 131854983
4-[(2Z)-2-[4-(4-methoxyphenyl)butan-2-ylidene]hydrazinyl]benzoic acid
CID 9012740
(6Z)-6-[(4-chlorophenyl)hydrazinylidene]heptanoic acid
CID 134858389
4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid
CID 126969277
4-[2-(3-methylbutan-2-ylidene)hydrazinyl]benzoic acid
CID 71340445
4-[(2Z)-2-(1-nitroethylidene)hydrazinyl]benzoic acid
CID 50887410
4-[2-(1-cyclopropylethylidene)hydrazinyl]benzoic acid
CID 3385757
methyl (4E)-4-(phenylhydrazinylidene)pentanoate
CID 5355076
4-acetamidobenzoic acid;butanoic acid
CID 159836092
4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid
CID 4873305
4-[(2Z)-2-[1-(4-hydroxyphenyl)propylidene]hydrazinyl]benzoic acid
CID 136713353
4-[(3Z)-3-[(4-ethylphenyl)hydrazinylidene]but-1-en-2-yl]benzoic acid
CID 143217668

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid (CID 5354683) is 4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid is C/C(CCC(=O)O)=N\Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid?
The InChIKey is XIOOXVJWYYRFAM-MDWZMJQESA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8(2-7-11(15)16)13-14-10-5-3-9(4-6-10)12(17)18/h3-6,14H,2,7H2,1H3,(H,15,16)(H,17,18)/b13-8+.
What are the key properties of 4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid?
4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid has a molecular weight of 250.25 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid is sourced from PubChem (CID 5354683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).