N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazine-2-carboxamide

C13H12N4O3 — CID 135444136

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazine-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cnccn2)ccc1O
InChIInChI=1S/C13H12N4O3/c1-20-12-6-9(2-3-11(12)18)7-16-17-13(19)10-8-14-4-5-15-10/h2-8,18H,1H3,(H,17,19)/b16-7+
InChIKeyNUBCWGBHAYLKBS-FRKPEAEDSA-N
MW272.26 g/mol
LogP0.95
Rot. Bonds4

About N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazine-2-carboxamide

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazine-2-carboxamide (PubChem CID 135444136) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazine-2-carboxamide
PubChem CID135444136
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazine-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cnccn2)ccc1O
InChIInChI=1S/C13H12N4O3/c1-20-12-6-9(2-3-11(12)18)7-16-17-13(19)10-8-14-4-5-15-10/h2-8,18H,1H3,(H,17,19)/b16-7+
InChIKeyNUBCWGBHAYLKBS-FRKPEAEDSA-N
XLogP0.95
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazine-2-carboxamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazine-2-carboxamide (CID 135444136) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazine-2-carboxamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazine-2-carboxamide is COc1cc(/C=N/NC(=O)c2cnccn2)ccc1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazine-2-carboxamide?
The InChIKey is NUBCWGBHAYLKBS-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-20-12-6-9(2-3-11(12)18)7-16-17-13(19)10-8-14-4-5-15-10/h2-8,18H,1H3,(H,17,19)/b16-7+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazine-2-carboxamide?
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazine-2-carboxamide has a molecular weight of 272.26 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazine-2-carboxamide is sourced from PubChem (CID 135444136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).