(4-methoxyphenyl)methyl-phthalazin-1-yldiazene

C16H14N4O — CID 90872410

IUPAC(4-methoxyphenyl)methyl-phthalazin-1-yldiazene
SMILESCOc1ccc(C/N=N/c2nncc3ccccc23)cc1
InChIInChI=1S/C16H14N4O/c1-21-14-8-6-12(7-9-14)10-17-19-16-15-5-3-2-4-13(15)11-18-20-16/h2-9,11H,10H2,1H3/b19-17+
InChIKeyKVNQOJRKHIEJOV-HTXNQAPBSA-N
MW278.32 g/mol
LogP3.92
Rot. Bonds4

About (4-methoxyphenyl)methyl-phthalazin-1-yldiazene

(4-methoxyphenyl)methyl-phthalazin-1-yldiazene (PubChem CID 90872410) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl-phthalazin-1-yldiazene.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl-phthalazin-1-yldiazene
PubChem CID90872410
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name(4-methoxyphenyl)methyl-phthalazin-1-yldiazene
SMILESCOc1ccc(C/N=N/c2nncc3ccccc23)cc1
InChIInChI=1S/C16H14N4O/c1-21-14-8-6-12(7-9-14)10-17-19-16-15-5-3-2-4-13(15)11-18-20-16/h2-9,11H,10H2,1H3/b19-17+
InChIKeyKVNQOJRKHIEJOV-HTXNQAPBSA-N
XLogP3.92
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl-phthalazin-1-yldiazene?
The IUPAC name of (4-methoxyphenyl)methyl-phthalazin-1-yldiazene (CID 90872410) is (4-methoxyphenyl)methyl-phthalazin-1-yldiazene.
What is the SMILES notation for (4-methoxyphenyl)methyl-phthalazin-1-yldiazene?
The canonical SMILES for (4-methoxyphenyl)methyl-phthalazin-1-yldiazene is COc1ccc(C/N=N/c2nncc3ccccc23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl-phthalazin-1-yldiazene?
The InChIKey is KVNQOJRKHIEJOV-HTXNQAPBSA-N. The full InChI is InChI=1S/C16H14N4O/c1-21-14-8-6-12(7-9-14)10-17-19-16-15-5-3-2-4-13(15)11-18-20-16/h2-9,11H,10H2,1H3/b19-17+.
What are the key properties of (4-methoxyphenyl)methyl-phthalazin-1-yldiazene?
(4-methoxyphenyl)methyl-phthalazin-1-yldiazene has a molecular weight of 278.32 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl-phthalazin-1-yldiazene is sourced from PubChem (CID 90872410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).