N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

C17H14N4O4 — CID 135785100

IUPACN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCOc1ccc(O)c(/C=N/NC(=O)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C17H14N4O4/c1-25-11-6-7-14(22)10(8-11)9-18-20-17(24)15-12-4-2-3-5-13(12)16(23)21-19-15/h2-9,22H,1H3,(H,20,24)(H,21,23)/b18-9+
InChIKeyUUBJEZOSNDBNHX-GIJQJNRQSA-N
MW338.32 g/mol
LogP1.40
Rot. Bonds4

About N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 135785100) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID135785100
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC NameN-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCOc1ccc(O)c(/C=N/NC(=O)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C17H14N4O4/c1-25-11-6-7-14(22)10(8-11)9-18-20-17(24)15-12-4-2-3-5-13(12)16(23)21-19-15/h2-9,22H,1H3,(H,20,24)(H,21,23)/b18-9+
InChIKeyUUBJEZOSNDBNHX-GIJQJNRQSA-N
XLogP1.40
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.40
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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Related Compounds

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135594504
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 135725861
N-[(Z)-(2-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177065
N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135739412
N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 136663019
N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177076
N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176963
1-hydroxy-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 135959919
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176992
N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 136863964
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide
CID 135717252
N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylquinoline-4-carboxamide
CID 3603749

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (CID 135785100) is N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is COc1ccc(O)c(/C=N/NC(=O)c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is UUBJEZOSNDBNHX-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-25-11-6-7-14(22)10(8-11)9-18-20-17(24)15-12-4-2-3-5-13(12)16(23)21-19-15/h2-9,22H,1H3,(H,20,24)(H,21,23)/b18-9+.
What are the key properties of N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 338.32 g/mol, XLogP of 1.40, 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-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 135785100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).