(4-phenyldiazenylphenyl) 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate

C21H24N4O2 — CID 42629402

IUPAC(4-phenyldiazenylphenyl) 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
SMILESCN1C2CCC1CN(C(=O)Oc1ccc(/N=N/c3ccccc3)cc1)CC2
InChIInChI=1S/C21H24N4O2/c1-24-18-9-10-19(24)15-25(14-13-18)21(26)27-20-11-7-17(8-12-20)23-22-16-5-3-2-4-6-16/h2-8,11-12,18-19H,9-10,13-15H2,1H3/b23-22+
InChIKeyNHCXVFQLYYUJBY-GHVJWSGMSA-N
MW364.45 g/mol
LogP4.77
Rot. Bonds3

About (4-phenyldiazenylphenyl) 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate

(4-phenyldiazenylphenyl) 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate (PubChem CID 42629402) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (4-phenyldiazenylphenyl) 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate.

Molecular Properties

Compound Name(4-phenyldiazenylphenyl) 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
PubChem CID42629402
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(4-phenyldiazenylphenyl) 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
SMILESCN1C2CCC1CN(C(=O)Oc1ccc(/N=N/c3ccccc3)cc1)CC2
InChIInChI=1S/C21H24N4O2/c1-24-18-9-10-19(24)15-25(14-13-18)21(26)27-20-11-7-17(8-12-20)23-22-16-5-3-2-4-6-16/h2-8,11-12,18-19H,9-10,13-15H2,1H3/b23-22+
InChIKeyNHCXVFQLYYUJBY-GHVJWSGMSA-N
XLogP4.77
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.77
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-phenyldiazenylphenyl) 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
The IUPAC name of (4-phenyldiazenylphenyl) 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate (CID 42629402) is (4-phenyldiazenylphenyl) 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate.
What is the SMILES notation for (4-phenyldiazenylphenyl) 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
The canonical SMILES for (4-phenyldiazenylphenyl) 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate is CN1C2CCC1CN(C(=O)Oc1ccc(/N=N/c3ccccc3)cc1)CC2.
What is the InChIKey of (4-phenyldiazenylphenyl) 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
The InChIKey is NHCXVFQLYYUJBY-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-24-18-9-10-19(24)15-25(14-13-18)21(26)27-20-11-7-17(8-12-20)23-22-16-5-3-2-4-6-16/h2-8,11-12,18-19H,9-10,13-15H2,1H3/b23-22+.
What are the key properties of (4-phenyldiazenylphenyl) 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
(4-phenyldiazenylphenyl) 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenyldiazenylphenyl) 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate is sourced from PubChem (CID 42629402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).