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

C14H12N2O4 — CID 135433444

IUPACN-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1O)c1ccccc1
InChIInChI=1S/C14H12N2O4/c17-11-7-6-10(12(18)13(11)19)8-15-16-14(20)9-4-2-1-3-5-9/h1-8,17-19H,(H,16,20)/b15-8+
InChIKeyQRHZWNUTPGHNKT-OVCLIPMQSA-N
MW272.26 g/mol
LogP1.57
Rot. Bonds3

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

N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide (PubChem CID 135433444) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
PubChem CID135433444
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC NameN-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1O)c1ccccc1
InChIInChI=1S/C14H12N2O4/c17-11-7-6-10(12(18)13(11)19)8-15-16-14(20)9-4-2-1-3-5-9/h1-8,17-19H,(H,16,20)/b15-8+
InChIKeyQRHZWNUTPGHNKT-OVCLIPMQSA-N
XLogP1.57
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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]benzamide?
The IUPAC name of N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide (CID 135433444) is N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide is O=C(N/N=C/c1ccc(O)c(O)c1O)c1ccccc1.
What is the InChIKey of N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The InChIKey is QRHZWNUTPGHNKT-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-11-7-6-10(12(18)13(11)19)8-15-16-14(20)9-4-2-1-3-5-9/h1-8,17-19H,(H,16,20)/b15-8+.
What are the key properties of N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide has a molecular weight of 272.26 g/mol, XLogP of 1.57, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135433444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).