4-azido-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]

C20H21N3O2 — CID 72944659

IUPAC4-azido-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]
SMILESCc1ccc(C2(N=[N+]=[N-])OOC3(CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C20H21N3O2/c1-15-9-11-16(12-10-15)20(22-23-21)18-8-4-3-7-17(18)19(24-25-20)13-5-2-6-14-19/h3-4,7-12H,2,5-6,13-14H2,1H3
InChIKeyCFOLPYRBAAAJGR-UHFFFAOYSA-N
MW335.41 g/mol
LogP5.63
Rot. Bonds2

About 4-azido-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]

4-azido-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane] (PubChem CID 72944659) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-azido-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane].

Molecular Properties

Compound Name4-azido-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]
PubChem CID72944659
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name4-azido-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]
SMILESCc1ccc(C2(N=[N+]=[N-])OOC3(CCCCC3)c3ccccc32)cc1
InChIInChI=1S/C20H21N3O2/c1-15-9-11-16(12-10-15)20(22-23-21)18-8-4-3-7-17(18)19(24-25-20)13-5-2-6-14-19/h3-4,7-12H,2,5-6,13-14H2,1H3
InChIKeyCFOLPYRBAAAJGR-UHFFFAOYSA-N
XLogP5.63
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.41
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-azido-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane] with MolForge

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Related Compounds

4-[4-(Trifluoromethyl)phenyl]spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944546
4-(4-Fluorophenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944549
(4R)-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 139037223
4-(4-Methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72710884
4-Naphthalen-2-ylspiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944551
4-Phenylspiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944656
Bis[hydroperoxy-(2-methylphenyl)-phenylmethyl]diazene
CID 88635359
4-(2-Ethylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944657
4-Naphthalen-1-ylspiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944658
1,1-Dimethyl-4-(4-methylphenyl)-2,3-benzodioxin-4-amine
CID 72944661

Frequently Asked Questions

What is the IUPAC name of 4-azido-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]?
The IUPAC name of 4-azido-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane] (CID 72944659) is 4-azido-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane].
What is the SMILES notation for 4-azido-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]?
The canonical SMILES for 4-azido-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane] is Cc1ccc(C2(N=[N+]=[N-])OOC3(CCCCC3)c3ccccc32)cc1.
What is the InChIKey of 4-azido-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]?
The InChIKey is CFOLPYRBAAAJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-15-9-11-16(12-10-15)20(22-23-21)18-8-4-3-7-17(18)19(24-25-20)13-5-2-6-14-19/h3-4,7-12H,2,5-6,13-14H2,1H3.
What are the key properties of 4-azido-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]?
4-azido-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane] has a molecular weight of 335.41 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane] is sourced from PubChem (CID 72944659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).