3,4,5-trihydroxy-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide

C14H13N3O4 — CID 171351663

IUPAC3,4,5-trihydroxy-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1cc(O)c(O)c(O)c1)c1ccccn1
InChIInChI=1S/C14H13N3O4/c1-8(10-4-2-3-5-15-10)16-17-14(21)9-6-11(18)13(20)12(19)7-9/h2-7,18-20H,1H3,(H,17,21)/b16-8-
InChIKeyQZPNZTRADGQDAY-PXNMLYILSA-N
MW287.28 g/mol
LogP1.35
Rot. Bonds3

About 3,4,5-trihydroxy-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide

3,4,5-trihydroxy-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide (PubChem CID 171351663) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide
PubChem CID171351663
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name3,4,5-trihydroxy-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1cc(O)c(O)c(O)c1)c1ccccn1
InChIInChI=1S/C14H13N3O4/c1-8(10-4-2-3-5-15-10)16-17-14(21)9-6-11(18)13(20)12(19)7-9/h2-7,18-20H,1H3,(H,17,21)/b16-8-
InChIKeyQZPNZTRADGQDAY-PXNMLYILSA-N
XLogP1.35
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide?
The IUPAC name of 3,4,5-trihydroxy-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide (CID 171351663) is 3,4,5-trihydroxy-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide.
What is the SMILES notation for 3,4,5-trihydroxy-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide?
The canonical SMILES for 3,4,5-trihydroxy-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide is C/C(=N/NC(=O)c1cc(O)c(O)c(O)c1)c1ccccn1.
What is the InChIKey of 3,4,5-trihydroxy-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide?
The InChIKey is QZPNZTRADGQDAY-PXNMLYILSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-8(10-4-2-3-5-15-10)16-17-14(21)9-6-11(18)13(20)12(19)7-9/h2-7,18-20H,1H3,(H,17,21)/b16-8-.
What are the key properties of 3,4,5-trihydroxy-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide?
3,4,5-trihydroxy-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide has a molecular weight of 287.28 g/mol, XLogP of 1.35, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide is sourced from PubChem (CID 171351663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).