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

C15H13N5O4 — CID 172978833

IUPAC5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]methyl]furan-2-carboxylic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(OCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C15H13N5O4/c16-7-12(14(17)18)20-19-9-1-3-10(4-2-9)23-8-11-5-6-13(24-11)15(21)22/h1-6,19H,8H2,(H3,17,18)(H,21,22)/b20-12+
InChIKeyCUUASKVWSWCTSC-UDWIEESQSA-N
MW327.30 g/mol
LogP1.78
Rot. Bonds7

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

5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 172978833) has the molecular formula C15H13N5O4 and a molecular weight of 327.30 g/mol. Its IUPAC name is 5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]methyl]furan-2-carboxylic acid
PubChem CID172978833
Molecular FormulaC15H13N5O4
Molecular Weight327.30 g/mol
Exact Mass327.10
IUPAC Name5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]methyl]furan-2-carboxylic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(OCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C15H13N5O4/c16-7-12(14(17)18)20-19-9-1-3-10(4-2-9)23-8-11-5-6-13(24-11)15(21)22/h1-6,19H,8H2,(H3,17,18)(H,21,22)/b20-12+
InChIKeyCUUASKVWSWCTSC-UDWIEESQSA-N
XLogP1.78
TPSA157.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.78
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]-3-methylphenoxy]methyl]furan-2-carboxylic acid
CID 172978780
5-[[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-methylphenoxy]methyl]furan-2-carboxylic acid
CID 172978230
(1Z)-2-amino-2-imino-N-[4-(4-methoxyphenoxy)anilino]ethanimidoyl cyanide
CID 172932012
(1Z)-2-amino-N-[4-(difluoromethoxy)anilino]-2-iminoethanimidoyl cyanide
CID 172931759
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931575
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172976196
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172931853
(1Z)-2-amino-2-imino-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)anilino]ethanimidoyl cyanide
CID 172978813
(1Z)-2-amino-N-[4-(cyclopentylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978650
5-[[4-[(1-amino-2-chloroethylidene)amino]phenoxy]methyl]furan-2-carboxylic acid
CID 169368214
(1Z)-2-amino-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172978140
benzyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoate
CID 172979250

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]methyl]furan-2-carboxylic acid (CID 172978833) is 5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]methyl]furan-2-carboxylic acid is [H]/N=C(N)/C(C#N)=N/Nc1ccc(OCc2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is CUUASKVWSWCTSC-UDWIEESQSA-N. The full InChI is InChI=1S/C15H13N5O4/c16-7-12(14(17)18)20-19-9-1-3-10(4-2-9)23-8-11-5-6-13(24-11)15(21)22/h1-6,19H,8H2,(H3,17,18)(H,21,22)/b20-12+.
What are the key properties of 5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]methyl]furan-2-carboxylic acid?
5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 327.30 g/mol, XLogP of 1.78, 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]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 172978833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).