5-[[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-methylphenoxy]methyl]furan-2-carboxylic acid

C16H15N5O4 — CID 172978230

IUPAC5-[[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-methylphenoxy]methyl]furan-2-carboxylic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C16H15N5O4/c1-9-2-4-13(11(6-9)20-21-12(7-17)15(18)19)24-8-10-3-5-14(25-10)16(22)23/h2-6,20H,8H2,1H3,(H3,18,19)(H,22,23)/b21-12+
InChIKeyHVSJEWDEZQYZAS-CIAFOILYSA-N
MW341.33 g/mol
LogP2.09
Rot. Bonds7

About 5-[[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-methylphenoxy]methyl]furan-2-carboxylic acid

5-[[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-methylphenoxy]methyl]furan-2-carboxylic acid (PubChem CID 172978230) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is 5-[[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-methylphenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-methylphenoxy]methyl]furan-2-carboxylic acid
PubChem CID172978230
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name5-[[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-methylphenoxy]methyl]furan-2-carboxylic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C16H15N5O4/c1-9-2-4-13(11(6-9)20-21-12(7-17)15(18)19)24-8-10-3-5-14(25-10)16(22)23/h2-6,20H,8H2,1H3,(H3,18,19)(H,22,23)/b21-12+
InChIKeyHVSJEWDEZQYZAS-CIAFOILYSA-N
XLogP2.09
TPSA157.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.09
H-Bond Donors ≤ 54
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-methylphenoxy]methyl]furan-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylphenoxy]methyl]furan-2-carboxylic acid
CID 172978780
5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]methyl]furan-2-carboxylic acid
CID 172978833
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172976196
5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
CID 725878
(1Z)-2-amino-N-(4-bromo-2-nitro-5-phenylmethoxyanilino)-2-iminoethanimidoyl cyanide
CID 172976749
(1Z)-N-(2-acetamido-5-ethoxyanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172976247
ethyl (2E)-2-cyano-2-[(2-methoxy-5-methylphenyl)hydrazinylidene]acetate
CID 6895831
N-(1-amino-1-oxopropan-2-yl)-5-[(2,4-dimethylphenoxy)methyl]furan-2-carboxamide
CID 47069838
2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanediamide
CID 56798552
(1Z)-2-amino-N-[2-[5-(hydroxymethyl)furan-2-yl]-5-methoxyanilino]-2-iminoethanimidoyl cyanide
CID 172978896
5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 580014
(1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide
CID 172978501

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-methylphenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-methylphenoxy]methyl]furan-2-carboxylic acid (CID 172978230) is 5-[[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-methylphenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-methylphenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-methylphenoxy]methyl]furan-2-carboxylic acid is [H]/N=C(N)/C(C#N)=N/Nc1cc(C)ccc1OCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-methylphenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is HVSJEWDEZQYZAS-CIAFOILYSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-9-2-4-13(11(6-9)20-21-12(7-17)15(18)19)24-8-10-3-5-14(25-10)16(22)23/h2-6,20H,8H2,1H3,(H3,18,19)(H,22,23)/b21-12+.
What are the key properties of 5-[[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-methylphenoxy]methyl]furan-2-carboxylic acid?
5-[[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-methylphenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 341.33 g/mol, XLogP of 2.09, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-methylphenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 172978230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).