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

C14H11ClN2O4 — CID 137316425

IUPAC4-chloro-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1O)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClN2O4/c15-10-4-1-8(2-5-10)14(21)17-16-7-9-3-6-11(18)13(20)12(9)19/h1-7,18-20H,(H,17,21)/b16-7+
InChIKeyJLYTXYIBORABOT-FRKPEAEDSA-N
MW306.71 g/mol
LogP2.22
Rot. Bonds3

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

4-chloro-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide (PubChem CID 137316425) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.71 g/mol. Its IUPAC name is 4-chloro-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
PubChem CID137316425
Molecular FormulaC14H11ClN2O4
Molecular Weight306.71 g/mol
Exact Mass306.04
IUPAC Name4-chloro-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1O)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClN2O4/c15-10-4-1-8(2-5-10)14(21)17-16-7-9-3-6-11(18)13(20)12(9)19/h1-7,18-20H,(H,17,21)/b16-7+
InChIKeyJLYTXYIBORABOT-FRKPEAEDSA-N
XLogP2.22
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 52.22
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 4-chloro-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide (CID 137316425) is 4-chloro-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide is O=C(N/N=C/c1ccc(O)c(O)c1O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The InChIKey is JLYTXYIBORABOT-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H11ClN2O4/c15-10-4-1-8(2-5-10)14(21)17-16-7-9-3-6-11(18)13(20)12(9)19/h1-7,18-20H,(H,17,21)/b16-7+.
What are the key properties of 4-chloro-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
4-chloro-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide has a molecular weight of 306.71 g/mol, XLogP of 2.22, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 137316425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).