2-azido-2-(2-hydroxy-4-propan-2-ylphenyl)indene-1,3-dione

C18H15N3O3 — CID 71477291

IUPAC2-azido-2-(2-hydroxy-4-propan-2-ylphenyl)indene-1,3-dione
SMILESCC(C)c1ccc(C2(N=[N+]=[N-])C(=O)c3ccccc3C2=O)c(O)c1
InChIInChI=1S/C18H15N3O3/c1-10(2)11-7-8-14(15(22)9-11)18(20-21-19)16(23)12-5-3-4-6-13(12)17(18)24/h3-10,22H,1-2H3
InChIKeyKIJJWLVAYBSTTA-UHFFFAOYSA-N
MW321.34 g/mol
LogP4.10
Rot. Bonds3

About 2-azido-2-(2-hydroxy-4-propan-2-ylphenyl)indene-1,3-dione

2-azido-2-(2-hydroxy-4-propan-2-ylphenyl)indene-1,3-dione (PubChem CID 71477291) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-azido-2-(2-hydroxy-4-propan-2-ylphenyl)indene-1,3-dione.

Molecular Properties

Compound Name2-azido-2-(2-hydroxy-4-propan-2-ylphenyl)indene-1,3-dione
PubChem CID71477291
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name2-azido-2-(2-hydroxy-4-propan-2-ylphenyl)indene-1,3-dione
SMILESCC(C)c1ccc(C2(N=[N+]=[N-])C(=O)c3ccccc3C2=O)c(O)c1
InChIInChI=1S/C18H15N3O3/c1-10(2)11-7-8-14(15(22)9-11)18(20-21-19)16(23)12-5-3-4-6-13(12)17(18)24/h3-10,22H,1-2H3
InChIKeyKIJJWLVAYBSTTA-UHFFFAOYSA-N
XLogP4.10
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-2-(2-hydroxy-4-propan-2-ylphenyl)indene-1,3-dione?
The IUPAC name of 2-azido-2-(2-hydroxy-4-propan-2-ylphenyl)indene-1,3-dione (CID 71477291) is 2-azido-2-(2-hydroxy-4-propan-2-ylphenyl)indene-1,3-dione.
What is the SMILES notation for 2-azido-2-(2-hydroxy-4-propan-2-ylphenyl)indene-1,3-dione?
The canonical SMILES for 2-azido-2-(2-hydroxy-4-propan-2-ylphenyl)indene-1,3-dione is CC(C)c1ccc(C2(N=[N+]=[N-])C(=O)c3ccccc3C2=O)c(O)c1.
What is the InChIKey of 2-azido-2-(2-hydroxy-4-propan-2-ylphenyl)indene-1,3-dione?
The InChIKey is KIJJWLVAYBSTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-10(2)11-7-8-14(15(22)9-11)18(20-21-19)16(23)12-5-3-4-6-13(12)17(18)24/h3-10,22H,1-2H3.
What are the key properties of 2-azido-2-(2-hydroxy-4-propan-2-ylphenyl)indene-1,3-dione?
2-azido-2-(2-hydroxy-4-propan-2-ylphenyl)indene-1,3-dione has a molecular weight of 321.34 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-2-(2-hydroxy-4-propan-2-ylphenyl)indene-1,3-dione is sourced from PubChem (CID 71477291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).