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

C14H12BrN3O3 — CID 135549953

IUPAC5-bromo-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2cncc(Br)c2)c1O
InChIInChI=1S/C14H12BrN3O3/c1-21-12-4-2-3-9(13(12)19)7-17-18-14(20)10-5-11(15)8-16-6-10/h2-8,19H,1H3,(H,18,20)/b17-7+
InChIKeyWKLVWNBMRJKVQF-REZTVBANSA-N
MW350.17 g/mol
LogP2.32
Rot. Bonds4

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

5-bromo-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide (PubChem CID 135549953) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 5-bromo-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
PubChem CID135549953
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name5-bromo-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2cncc(Br)c2)c1O
InChIInChI=1S/C14H12BrN3O3/c1-21-12-4-2-3-9(13(12)19)7-17-18-14(20)10-5-11(15)8-16-6-10/h2-8,19H,1H3,(H,18,20)/b17-7+
InChIKeyWKLVWNBMRJKVQF-REZTVBANSA-N
XLogP2.32
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.32
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 5-bromo-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide (CID 135549953) is 5-bromo-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide is COc1cccc(/C=N/NC(=O)c2cncc(Br)c2)c1O.
What is the InChIKey of 5-bromo-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is WKLVWNBMRJKVQF-REZTVBANSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-21-12-4-2-3-9(13(12)19)7-17-18-14(20)10-5-11(15)8-16-6-10/h2-8,19H,1H3,(H,18,20)/b17-7+.
What are the key properties of 5-bromo-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide?
5-bromo-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 350.17 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 135549953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).