5-bromo-2-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide

C15H14BrN3O4 — CID 135439764

IUPAC5-bromo-2-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C15H14BrN3O4/c1-8-14(22)12(9(7-20)5-17-8)6-18-19-15(23)11-4-10(16)2-3-13(11)21/h2-6,20-22H,7H2,1H3,(H,19,23)/b18-6+
InChIKeyAHNHIJJERWHYPR-NGYBGAFCSA-N
MW380.20 g/mol
LogP1.82
Rot. Bonds4

About 5-bromo-2-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide

5-bromo-2-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide (PubChem CID 135439764) has the molecular formula C15H14BrN3O4 and a molecular weight of 380.20 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide.

Molecular Properties

Compound Name5-bromo-2-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
PubChem CID135439764
Molecular FormulaC15H14BrN3O4
Molecular Weight380.20 g/mol
Exact Mass379.02
IUPAC Name5-bromo-2-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
SMILESCc1ncc(CO)c(/C=N/NC(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C15H14BrN3O4/c1-8-14(22)12(9(7-20)5-17-8)6-18-19-15(23)11-4-10(16)2-3-13(11)21/h2-6,20-22H,7H2,1H3,(H,19,23)/b18-6+
InChIKeyAHNHIJJERWHYPR-NGYBGAFCSA-N
XLogP1.82
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 5-bromo-2-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The IUPAC name of 5-bromo-2-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide (CID 135439764) is 5-bromo-2-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide.
What is the SMILES notation for 5-bromo-2-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The canonical SMILES for 5-bromo-2-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide is Cc1ncc(CO)c(/C=N/NC(=O)c2cc(Br)ccc2O)c1O.
What is the InChIKey of 5-bromo-2-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
The InChIKey is AHNHIJJERWHYPR-NGYBGAFCSA-N. The full InChI is InChI=1S/C15H14BrN3O4/c1-8-14(22)12(9(7-20)5-17-8)6-18-19-15(23)11-4-10(16)2-3-13(11)21/h2-6,20-22H,7H2,1H3,(H,19,23)/b18-6+.
What are the key properties of 5-bromo-2-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide?
5-bromo-2-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide has a molecular weight of 380.20 g/mol, XLogP of 1.82, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide is sourced from PubChem (CID 135439764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).