5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylphenoxy]methyl]furan-2-carboxylic acid

C16H15N5O4 — CID 172978780

IUPAC5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylphenoxy]methyl]furan-2-carboxylic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(OCc2ccc(C(=O)O)o2)cc1C
InChIInChI=1S/C16H15N5O4/c1-9-6-10(24-8-11-3-5-14(25-11)16(22)23)2-4-12(9)20-21-13(7-17)15(18)19/h2-6,20H,8H2,1H3,(H3,18,19)(H,22,23)/b21-13+
InChIKeyAWGCTYRJUOROQJ-FYJGNVAPSA-N
MW341.33 g/mol
LogP2.09
Rot. Bonds7

About 5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylphenoxy]methyl]furan-2-carboxylic acid

5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylphenoxy]methyl]furan-2-carboxylic acid (PubChem CID 172978780) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is 5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylphenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylphenoxy]methyl]furan-2-carboxylic acid
PubChem CID172978780
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylphenoxy]methyl]furan-2-carboxylic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(OCc2ccc(C(=O)O)o2)cc1C
InChIInChI=1S/C16H15N5O4/c1-9-6-10(24-8-11-3-5-14(25-11)16(22)23)2-4-12(9)20-21-13(7-17)15(18)19/h2-6,20H,8H2,1H3,(H3,18,19)(H,22,23)/b21-13+
InChIKeyAWGCTYRJUOROQJ-FYJGNVAPSA-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'}

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Related Compounds

5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]methyl]furan-2-carboxylic acid
CID 172978833
5-[[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-methylphenoxy]methyl]furan-2-carboxylic acid
CID 172978230
(1Z)-N-(2-acetamido-5-ethoxyanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172976247
5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
CID 725878
(1Z)-2-amino-N-[2-[5-(hydroxymethyl)furan-2-yl]-5-methoxyanilino]-2-iminoethanimidoyl cyanide
CID 172978896
5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 7015957
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid
CID 172979441
(1Z)-2-amino-2-imino-N-[4-methoxy-2-(trifluoromethyl)anilino]ethanimidoyl cyanide
CID 172931947
5-[[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylphenoxy]methyl]furan-2-carboxylic acid
CID 168558477
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-chloro-3-methylbenzoic acid
CID 172977325
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 172979298
(1Z)-2-amino-N-(2-bromo-3-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931872

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylphenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylphenoxy]methyl]furan-2-carboxylic acid (CID 172978780) is 5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylphenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylphenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylphenoxy]methyl]furan-2-carboxylic acid is [H]/N=C(N)/C(C#N)=N/Nc1ccc(OCc2ccc(C(=O)O)o2)cc1C.
What is the InChIKey of 5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylphenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is AWGCTYRJUOROQJ-FYJGNVAPSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-9-6-10(24-8-11-3-5-14(25-11)16(22)23)2-4-12(9)20-21-13(7-17)15(18)19/h2-6,20H,8H2,1H3,(H3,18,19)(H,22,23)/b21-13+.
What are the key properties of 5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylphenoxy]methyl]furan-2-carboxylic acid?
5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-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-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylphenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 172978780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).