N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide

C17H14N4O4 — CID 135811255

IUPACN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)N/N=C/c2ccc(O)c(O)c2)c2ccccc2c1=O
InChIInChI=1S/C17H14N4O4/c1-21-17(25)12-5-3-2-4-11(12)15(20-21)16(24)19-18-9-10-6-7-13(22)14(23)8-10/h2-9,22-23H,1H3,(H,19,24)/b18-9+
InChIKeyUMOKTLKTFHPWRN-GIJQJNRQSA-N
MW338.32 g/mol
LogP1.11
Rot. Bonds3

About N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 135811255) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID135811255
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)N/N=C/c2ccc(O)c(O)c2)c2ccccc2c1=O
InChIInChI=1S/C17H14N4O4/c1-21-17(25)12-5-3-2-4-11(12)15(20-21)16(24)19-18-9-10-6-7-13(22)14(23)8-10/h2-9,22-23H,1H3,(H,19,24)/b18-9+
InChIKeyUMOKTLKTFHPWRN-GIJQJNRQSA-N
XLogP1.11
TPSA116.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4848632
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 6218648
N-[(4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4848627
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 8980009
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 135582432
3-methyl-N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 7966351
N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 42995647
N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 9464971
N-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 42996860
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 135749646
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 135582430
N-[(4-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 4848282

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide (CID 135811255) is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide is Cn1nc(C(=O)N/N=C/c2ccc(O)c(O)c2)c2ccccc2c1=O.
What is the InChIKey of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is UMOKTLKTFHPWRN-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-21-17(25)12-5-3-2-4-11(12)15(20-21)16(24)19-18-9-10-6-7-13(22)14(23)8-10/h2-9,22-23H,1H3,(H,19,24)/b18-9+.
What are the key properties of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 338.32 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 135811255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).