4-[(E)-C-methyl-N-(phthalazin-1-ylamino)carbonimidoyl]phenol

C16H14N4O — CID 135706251

IUPAC4-[(E)-C-methyl-N-(phthalazin-1-ylamino)carbonimidoyl]phenol
SMILESC/C(=N\Nc1nncc2ccccc12)c1ccc(O)cc1
InChIInChI=1S/C16H14N4O/c1-11(12-6-8-14(21)9-7-12)18-20-16-15-5-3-2-4-13(15)10-17-19-16/h2-10,21H,1H3,(H,19,20)/b18-11+
InChIKeyGXCACANPZNAICD-WOJGMQOQSA-N
MW278.32 g/mol
LogP3.17
Rot. Bonds3

About 4-[(E)-C-methyl-N-(phthalazin-1-ylamino)carbonimidoyl]phenol

4-[(E)-C-methyl-N-(phthalazin-1-ylamino)carbonimidoyl]phenol (PubChem CID 135706251) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is 4-[(E)-C-methyl-N-(phthalazin-1-ylamino)carbonimidoyl]phenol.

Molecular Properties

Compound Name4-[(E)-C-methyl-N-(phthalazin-1-ylamino)carbonimidoyl]phenol
PubChem CID135706251
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name4-[(E)-C-methyl-N-(phthalazin-1-ylamino)carbonimidoyl]phenol
SMILESC/C(=N\Nc1nncc2ccccc12)c1ccc(O)cc1
InChIInChI=1S/C16H14N4O/c1-11(12-6-8-14(21)9-7-12)18-20-16-15-5-3-2-4-13(15)10-17-19-16/h2-10,21H,1H3,(H,19,20)/b18-11+
InChIKeyGXCACANPZNAICD-WOJGMQOQSA-N
XLogP3.17
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[(E)-C-methyl-N-(phthalazin-1-ylamino)carbonimidoyl]phenol?
The IUPAC name of 4-[(E)-C-methyl-N-(phthalazin-1-ylamino)carbonimidoyl]phenol (CID 135706251) is 4-[(E)-C-methyl-N-(phthalazin-1-ylamino)carbonimidoyl]phenol.
What is the SMILES notation for 4-[(E)-C-methyl-N-(phthalazin-1-ylamino)carbonimidoyl]phenol?
The canonical SMILES for 4-[(E)-C-methyl-N-(phthalazin-1-ylamino)carbonimidoyl]phenol is C/C(=N\Nc1nncc2ccccc12)c1ccc(O)cc1.
What is the InChIKey of 4-[(E)-C-methyl-N-(phthalazin-1-ylamino)carbonimidoyl]phenol?
The InChIKey is GXCACANPZNAICD-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H14N4O/c1-11(12-6-8-14(21)9-7-12)18-20-16-15-5-3-2-4-13(15)10-17-19-16/h2-10,21H,1H3,(H,19,20)/b18-11+.
What are the key properties of 4-[(E)-C-methyl-N-(phthalazin-1-ylamino)carbonimidoyl]phenol?
4-[(E)-C-methyl-N-(phthalazin-1-ylamino)carbonimidoyl]phenol has a molecular weight of 278.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-methyl-N-(phthalazin-1-ylamino)carbonimidoyl]phenol is sourced from PubChem (CID 135706251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).