4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid

C13H12N4O5 — CID 4589740

IUPAC4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H12N4O5/c1-2-22-13(21)15-11(18)10(7-14)17-16-9-5-3-8(4-6-9)12(19)20/h3-6,16H,2H2,1H3,(H,19,20)(H,15,18,21)
InChIKeyQRCSNHDLLZUIOU-UHFFFAOYSA-N
MW304.26 g/mol
LogP0.95
Rot. Bonds5

About 4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid

4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid (PubChem CID 4589740) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is 4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid
PubChem CID4589740
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Name4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H12N4O5/c1-2-22-13(21)15-11(18)10(7-14)17-16-9-5-3-8(4-6-9)12(19)20/h3-6,16H,2H2,1H3,(H,19,20)(H,15,18,21)
InChIKeyQRCSNHDLLZUIOU-UHFFFAOYSA-N
XLogP0.95
TPSA140.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', '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

2-(diethylamino)ethyl 4-[(2E)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoate
CID 40610967
2-[4-[(2Z)-2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]-N-methylanilino]ethyl formate;ethane
CID 144841851
ethyl (2Z)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 5453337
ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 7633287
ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate
CID 155490539
5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid
CID 6899391
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
CID 5406081
ethyl N-[2-cyano-2-[[4-(4-hydroxy-3-prop-1-en-2-ylphenoxy)-3,5-dimethylphenyl]hydrazinylidene]acetyl]carbamate
CID 175787908
ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 166060533
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 156644776

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid (CID 4589740) is 4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid is CCOC(=O)NC(=O)C(C#N)=NNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid?
The InChIKey is QRCSNHDLLZUIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c1-2-22-13(21)15-11(18)10(7-14)17-16-9-5-3-8(4-6-9)12(19)20/h3-6,16H,2H2,1H3,(H,19,20)(H,15,18,21).
What are the key properties of 4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid?
4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid has a molecular weight of 304.26 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 4589740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).