4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid

C10H10N4O4 — CID 4873305

IUPAC4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid
SMILESNC(=O)C(=NNc1ccc(C(=O)O)cc1)C(N)=O
InChIInChI=1S/C10H10N4O4/c11-8(15)7(9(12)16)14-13-6-3-1-5(2-4-6)10(17)18/h1-4,13H,(H2,11,15)(H2,12,16)(H,17,18)
InChIKeyTXLNWEYTGCOSGT-UHFFFAOYSA-N
MW250.21 g/mol
LogP-0.88
Rot. Bonds5

About 4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid

4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid (PubChem CID 4873305) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is 4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid
PubChem CID4873305
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Name4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid
SMILESNC(=O)C(=NNc1ccc(C(=O)O)cc1)C(N)=O
InChIInChI=1S/C10H10N4O4/c11-8(15)7(9(12)16)14-13-6-3-1-5(2-4-6)10(17)18/h1-4,13H,(H2,11,15)(H2,12,16)(H,17,18)
InChIKeyTXLNWEYTGCOSGT-UHFFFAOYSA-N
XLogP-0.88
TPSA147.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid
CID 5354683
4-[2-(1-cyclopropylethylidene)hydrazinyl]benzoic acid
CID 3385757
4-(oxidoamino)benzoic acid
CID 54746218
4-[(2Z)-2-[1-(3-carbamoyl-4-hydroxyphenyl)ethylidene]hydrazinyl]benzoic acid
CID 135893773
4-[2-[1-(3-carbamoyl-4-hydroxyphenyl)ethylidene]hydrazinyl]benzoic acid
CID 3597216
4-[(2Z)-2-[1-(3-aminophenyl)ethylidene]hydrazinyl]benzoic acid
CID 9013147
4-[(2Z)-2-[1-(4-hydroxyphenyl)propylidene]hydrazinyl]benzoic acid
CID 136713353
terephthalic acid
CID 160582437
4-hydrazinylbenzoic acid;hydron;chloride
CID 90134098

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid?
The IUPAC name of 4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid (CID 4873305) is 4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid?
The canonical SMILES for 4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid is NC(=O)C(=NNc1ccc(C(=O)O)cc1)C(N)=O.
What is the InChIKey of 4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid?
The InChIKey is TXLNWEYTGCOSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4/c11-8(15)7(9(12)16)14-13-6-3-1-5(2-4-6)10(17)18/h1-4,13H,(H2,11,15)(H2,12,16)(H,17,18).
What are the key properties of 4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid?
4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid has a molecular weight of 250.21 g/mol, XLogP of -0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid is sourced from PubChem (CID 4873305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).