N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide

C15H14BrN3O3 — CID 135536264

IUPACN-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)c2ccc(C)nc2)c1O
InChIInChI=1S/C15H14BrN3O3/c1-9-3-4-10(7-17-9)15(21)19-18-8-11-5-12(16)6-13(22-2)14(11)20/h3-8,20H,1-2H3,(H,19,21)/b18-8+
InChIKeySJGUVWAVIWBPLN-QGMBQPNBSA-N
MW364.20 g/mol
LogP2.63
Rot. Bonds4

About N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide

N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide (PubChem CID 135536264) has the molecular formula C15H14BrN3O3 and a molecular weight of 364.20 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
PubChem CID135536264
Molecular FormulaC15H14BrN3O3
Molecular Weight364.20 g/mol
Exact Mass363.02
IUPAC NameN-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)c2ccc(C)nc2)c1O
InChIInChI=1S/C15H14BrN3O3/c1-9-3-4-10(7-17-9)15(21)19-18-8-11-5-12(16)6-13(22-2)14(11)20/h3-8,20H,1-2H3,(H,19,21)/b18-8+
InChIKeySJGUVWAVIWBPLN-QGMBQPNBSA-N
XLogP2.63
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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 N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide (CID 135536264) is N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide is COc1cc(Br)cc(/C=N/NC(=O)c2ccc(C)nc2)c1O.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide?
The InChIKey is SJGUVWAVIWBPLN-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H14BrN3O3/c1-9-3-4-10(7-17-9)15(21)19-18-8-11-5-12(16)6-13(22-2)14(11)20/h3-8,20H,1-2H3,(H,19,21)/b18-8+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide?
N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide has a molecular weight of 364.20 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 135536264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).