2-tert-butyl-9-hydroxybenzo[g][1,3]benzoxazole-4,5-dione

C15H13NO4 — CID 118211434

IUPAC2-tert-butyl-9-hydroxybenzo[g][1,3]benzoxazole-4,5-dione
SMILESCC(C)(C)c1nc2c(o1)-c1c(O)cccc1C(=O)C2=O
InChIInChI=1S/C15H13NO4/c1-15(2,3)14-16-10-12(19)11(18)7-5-4-6-8(17)9(7)13(10)20-14/h4-6,17H,1-3H3
InChIKeyQCPDUXFCXKVXQK-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.72
Rot. Bonds

About 2-tert-butyl-9-hydroxybenzo[g][1,3]benzoxazole-4,5-dione

2-tert-butyl-9-hydroxybenzo[g][1,3]benzoxazole-4,5-dione (PubChem CID 118211434) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-tert-butyl-9-hydroxybenzo[g][1,3]benzoxazole-4,5-dione.

Molecular Properties

Compound Name2-tert-butyl-9-hydroxybenzo[g][1,3]benzoxazole-4,5-dione
PubChem CID118211434
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name2-tert-butyl-9-hydroxybenzo[g][1,3]benzoxazole-4,5-dione
SMILESCC(C)(C)c1nc2c(o1)-c1c(O)cccc1C(=O)C2=O
InChIInChI=1S/C15H13NO4/c1-15(2,3)14-16-10-12(19)11(18)7-5-4-6-8(17)9(7)13(10)20-14/h4-6,17H,1-3H3
InChIKeyQCPDUXFCXKVXQK-UHFFFAOYSA-N
XLogP2.72
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

9-amino-2-tert-butylbenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-hydroxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-9-nitrobenzo[g][1,3]benzoxazole-4,5-dione;2-propan-2-yl-[1,3]oxazolo[5,4-f]quinoline-4,5-dione
CID 160848069
2-amino-5-methoxynaphthalene-1,4-dione;2-tert-butyl-6-hydroxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazole-4,5-dione;2-tert-butyl-6-methoxybenzo[g][1,3]benzoxazol-5-ol
CID 159687295
9-hydroxy-4-methylindeno[1,2-b]pyridin-5-one
CID 135753482
2-tert-butyl-8-hydroxynaphthalene-1,4-dione
CID 14866885
9-hydroxy-4-methylbenzo[g]quinoline-5,10-dione
CID 14176769
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
1-chloro-5-hydroxyanthracene-9,10-dione
CID 12631756
2-(1-fluoroethyl)-6-hydroxybenzo[g][1]benzofuran-4,5-dione
CID 154674974
2-chloro-5-hydroxynaphthalene-1,4-dione
CID 10353030
(4E,5E)-2-tert-butyl-5-ethylidene-4-(2-hydroxyethylidene)-1,3-benzoxazole-6,7-dione
CID 163847962
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 55764742
1-hydroxy-8-nitrosoanthracene-9,10-dione
CID 118601713

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-hydroxybenzo[g][1,3]benzoxazole-4,5-dione?
The IUPAC name of 2-tert-butyl-9-hydroxybenzo[g][1,3]benzoxazole-4,5-dione (CID 118211434) is 2-tert-butyl-9-hydroxybenzo[g][1,3]benzoxazole-4,5-dione.
What is the SMILES notation for 2-tert-butyl-9-hydroxybenzo[g][1,3]benzoxazole-4,5-dione?
The canonical SMILES for 2-tert-butyl-9-hydroxybenzo[g][1,3]benzoxazole-4,5-dione is CC(C)(C)c1nc2c(o1)-c1c(O)cccc1C(=O)C2=O.
What is the InChIKey of 2-tert-butyl-9-hydroxybenzo[g][1,3]benzoxazole-4,5-dione?
The InChIKey is QCPDUXFCXKVXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-15(2,3)14-16-10-12(19)11(18)7-5-4-6-8(17)9(7)13(10)20-14/h4-6,17H,1-3H3.
What are the key properties of 2-tert-butyl-9-hydroxybenzo[g][1,3]benzoxazole-4,5-dione?
2-tert-butyl-9-hydroxybenzo[g][1,3]benzoxazole-4,5-dione has a molecular weight of 271.27 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9-hydroxybenzo[g][1,3]benzoxazole-4,5-dione is sourced from PubChem (CID 118211434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).