N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]furan-2-carboxamide

C12H10N2O5 — CID 135457943

IUPACN-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]furan-2-carboxamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1O)c1ccco1
InChIInChI=1S/C12H10N2O5/c15-8-4-3-7(10(16)11(8)17)6-13-14-12(18)9-2-1-5-19-9/h1-6,15-17H,(H,14,18)/b13-6+
InChIKeyVNPORDSKPOVSQF-AWNIVKPZSA-N
MW262.22 g/mol
LogP1.16
Rot. Bonds3

About N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]furan-2-carboxamide

N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]furan-2-carboxamide (PubChem CID 135457943) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]furan-2-carboxamide
PubChem CID135457943
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC NameN-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]furan-2-carboxamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1O)c1ccco1
InChIInChI=1S/C12H10N2O5/c15-8-4-3-7(10(16)11(8)17)6-13-14-12(18)9-2-1-5-19-9/h1-6,15-17H,(H,14,18)/b13-6+
InChIKeyVNPORDSKPOVSQF-AWNIVKPZSA-N
XLogP1.16
TPSA115.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]furan-2-carboxamide?
The IUPAC name of N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]furan-2-carboxamide (CID 135457943) is N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]furan-2-carboxamide?
The canonical SMILES for N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]furan-2-carboxamide is O=C(N/N=C/c1ccc(O)c(O)c1O)c1ccco1.
What is the InChIKey of N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]furan-2-carboxamide?
The InChIKey is VNPORDSKPOVSQF-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H10N2O5/c15-8-4-3-7(10(16)11(8)17)6-13-14-12(18)9-2-1-5-19-9/h1-6,15-17H,(H,14,18)/b13-6+.
What are the key properties of N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]furan-2-carboxamide?
N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]furan-2-carboxamide has a molecular weight of 262.22 g/mol, XLogP of 1.16, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 135457943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).