N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

C17H14N4O2 — CID 9177076

IUPACN-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCc1cccc(/C=N\NC(=O)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C17H14N4O2/c1-11-5-4-6-12(9-11)10-18-20-17(23)15-13-7-2-3-8-14(13)16(22)21-19-15/h2-10H,1H3,(H,20,23)(H,21,22)/b18-10-
InChIKeyDJPKCESPKLDEOS-ZDLGFXPLSA-N
MW306.33 g/mol
LogP2.00
Rot. Bonds3

About N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 9177076) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID9177076
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC NameN-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCc1cccc(/C=N\NC(=O)c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C17H14N4O2/c1-11-5-4-6-12(9-11)10-18-20-17(23)15-13-7-2-3-8-14(13)16(22)21-19-15/h2-10H,1H3,(H,20,23)(H,21,22)/b18-10-
InChIKeyDJPKCESPKLDEOS-ZDLGFXPLSA-N
XLogP2.00
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]benzoate
CID 166202614
N-[(Z)-(2-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177065
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135594504
N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7530707
N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135739412
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912856
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912949
N-[(E)-[4-(methylamino)-3-nitrophenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 55352669
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912847
N-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177108
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135785100
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177119

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (CID 9177076) is N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is Cc1cccc(/C=N\NC(=O)c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is DJPKCESPKLDEOS-ZDLGFXPLSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-11-5-4-6-12(9-11)10-18-20-17(23)15-13-7-2-3-8-14(13)16(22)21-19-15/h2-10H,1H3,(H,20,23)(H,21,22)/b18-10-.
What are the key properties of N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 306.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 9177076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).