(2E)-N-(4-bromo-3-methylphenyl)-2-hydroxyimino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide

C18H16BrN3O4 — CID 136806736

IUPAC(2E)-N-(4-bromo-3-methylphenyl)-2-hydroxyimino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
SMILESCc1cc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N/O)ccc1Br
InChIInChI=1S/C18H16BrN3O4/c1-9-5-12(3-4-15(9)19)21-17(24)14-6-13-11(8-23)7-20-10(2)16(13)26-18(14)22-25/h3-7,23,25H,8H2,1-2H3,(H,21,24)/b22-18+
InChIKeyRFSMZLYDGBKDJM-RELWKKBWSA-N
MW418.25 g/mol
LogP3.24
Rot. Bonds3

About (2E)-N-(4-bromo-3-methylphenyl)-2-hydroxyimino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide

(2E)-N-(4-bromo-3-methylphenyl)-2-hydroxyimino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide (PubChem CID 136806736) has the molecular formula C18H16BrN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is (2E)-N-(4-bromo-3-methylphenyl)-2-hydroxyimino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(2E)-N-(4-bromo-3-methylphenyl)-2-hydroxyimino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
PubChem CID136806736
Molecular FormulaC18H16BrN3O4
Molecular Weight418.25 g/mol
Exact Mass417.03
IUPAC Name(2E)-N-(4-bromo-3-methylphenyl)-2-hydroxyimino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
SMILESCc1cc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N/O)ccc1Br
InChIInChI=1S/C18H16BrN3O4/c1-9-5-12(3-4-15(9)19)21-17(24)14-6-13-11(8-23)7-20-10(2)16(13)26-18(14)22-25/h3-7,23,25H,8H2,1-2H3,(H,21,24)/b22-18+
InChIKeyRFSMZLYDGBKDJM-RELWKKBWSA-N
XLogP3.24
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-N-(4-bromo-3-methylphenyl)-2-hydroxyimino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide
CID 46507644
N-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-2-imino-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 22425470
N-(3,4-dimethylphenyl)-5-(hydroxymethyl)-8-methyl-2-oxopyrano[2,3-c]pyridine-3-carboxamide
CID 4088801
N-(4-bromophenyl)-2-(4-fluorophenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 4139764
N-(4-bromophenyl)-2-(3-fluoro-4-methylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 4142357
N-(4-bromophenyl)-5-(hydroxymethyl)-2-(2-methoxyphenyl)imino-8-methylpyrano[2,3-c]pyridine-3-carboxamide
CID 4142465
2-(3-fluorophenyl)imino-5-(hydroxymethyl)-8-methyl-N-(3-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide
CID 3270511
methyl 4-[[5-(hydroxymethyl)-8-methyl-2-(4-methylphenyl)iminopyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
CID 3411454
N-(3,5-dimethoxyphenyl)-5-(hydroxymethyl)-8-methyl-2-phenyliminopyrano[2,3-c]pyridine-3-carboxamide
CID 15999418
methyl 4-[[2-(4-ethoxycarbonylphenyl)imino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carbonyl]amino]benzoate
CID 5077861
2-(3-carbamoylphenyl)imino-5-(hydroxymethyl)-8-methyl-N-(4-methylphenyl)pyrano[2,3-c]pyridine-3-carboxamide
CID 4691863
N-(3,4-difluorophenyl)-5-(hydroxymethyl)-8-methyl-2-(4-phenoxyphenyl)iminopyrano[2,3-c]pyridine-3-carboxamide
CID 53337890

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(4-bromo-3-methylphenyl)-2-hydroxyimino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide?
The IUPAC name of (2E)-N-(4-bromo-3-methylphenyl)-2-hydroxyimino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide (CID 136806736) is (2E)-N-(4-bromo-3-methylphenyl)-2-hydroxyimino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for (2E)-N-(4-bromo-3-methylphenyl)-2-hydroxyimino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for (2E)-N-(4-bromo-3-methylphenyl)-2-hydroxyimino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide is Cc1cc(NC(=O)c2cc3c(CO)cnc(C)c3o/c2=N/O)ccc1Br.
What is the InChIKey of (2E)-N-(4-bromo-3-methylphenyl)-2-hydroxyimino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide?
The InChIKey is RFSMZLYDGBKDJM-RELWKKBWSA-N. The full InChI is InChI=1S/C18H16BrN3O4/c1-9-5-12(3-4-15(9)19)21-17(24)14-6-13-11(8-23)7-20-10(2)16(13)26-18(14)22-25/h3-7,23,25H,8H2,1-2H3,(H,21,24)/b22-18+.
What are the key properties of (2E)-N-(4-bromo-3-methylphenyl)-2-hydroxyimino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide?
(2E)-N-(4-bromo-3-methylphenyl)-2-hydroxyimino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide has a molecular weight of 418.25 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(4-bromo-3-methylphenyl)-2-hydroxyimino-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 136806736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).