N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide

C13H12N4O4 — CID 135650553

IUPACN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2ccc(=O)[nH]n2)c1O
InChIInChI=1S/C13H12N4O4/c1-21-10-4-2-3-8(12(10)19)7-14-17-13(20)9-5-6-11(18)16-15-9/h2-7,19H,1H3,(H,16,18)(H,17,20)/b14-7+
InChIKeyWGOHPPXXDNTAIU-VGOFMYFVSA-N
MW288.26 g/mol
LogP0.25
Rot. Bonds4

About N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide

N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 135650553) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID135650553
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC NameN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCOc1cccc(/C=N/NC(=O)c2ccc(=O)[nH]n2)c1O
InChIInChI=1S/C13H12N4O4/c1-21-10-4-2-3-8(12(10)19)7-14-17-13(20)9-5-6-11(18)16-15-9/h2-7,19H,1H3,(H,16,18)(H,17,20)/b14-7+
InChIKeyWGOHPPXXDNTAIU-VGOFMYFVSA-N
XLogP0.25
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide (CID 135650553) is N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide is COc1cccc(/C=N/NC(=O)c2ccc(=O)[nH]n2)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is WGOHPPXXDNTAIU-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-21-10-4-2-3-8(12(10)19)7-14-17-13(20)9-5-6-11(18)16-15-9/h2-7,19H,1H3,(H,16,18)(H,17,20)/b14-7+.
What are the key properties of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide?
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 288.26 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 135650553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).