ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate

C15H16N4O3 — CID 9058207

IUPACethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N\N=C(N)N)o2)cc1
InChIInChI=1S/C15H16N4O3/c1-2-21-14(20)11-5-3-10(4-6-11)13-8-7-12(22-13)9-18-19-15(16)17/h3-9H,2H2,1H3,(H4,16,17,19)/b18-9-
InChIKeyCSHKODFUXNBPQG-NVMNQCDNSA-N
MW300.32 g/mol
LogP1.73
Rot. Bonds5

About ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate

ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate (PubChem CID 9058207) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate
PubChem CID9058207
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Nameethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N\N=C(N)N)o2)cc1
InChIInChI=1S/C15H16N4O3/c1-2-21-14(20)11-5-3-10(4-6-11)13-8-7-12(22-13)9-18-19-15(16)17/h3-9H,2H2,1H3,(H4,16,17,19)/b18-9-
InChIKeyCSHKODFUXNBPQG-NVMNQCDNSA-N
XLogP1.73
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 6115254
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 9179490
ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4736125
ethyl 4-[5-[(Z)-2-nitroprop-1-enyl]furan-2-yl]benzoate
CID 685583
2-[(2Z,5S)-2-[(Z)-[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135852151
ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
CID 1085475
ethyl 4-[5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]furan-2-yl]benzoate
CID 4591077
ethyl 4-(5-sulfanylfuran-2-yl)benzoate
CID 139299977
ethyl 4-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 4554513

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate (CID 9058207) is ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=N\N=C(N)N)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate?
The InChIKey is CSHKODFUXNBPQG-NVMNQCDNSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-2-21-14(20)11-5-3-10(4-6-11)13-8-7-12(22-13)9-18-19-15(16)17/h3-9H,2H2,1H3,(H4,16,17,19)/b18-9-.
What are the key properties of ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate has a molecular weight of 300.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 9058207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).