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

C74H64N8O19 — CID 160848069

IUPAC9-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
SMILESCC(C)(C)c1nc2c(o1)-c1c(N)cccc1C(=O)C2=O.CC(C)(C)c1nc2c(o1)-c1c(cccc1[N+](=O)[O-])C(=O)C2=O.CC(C)(C)c1nc2c(o1)-c1cccc(O)c1C(=O)C2=O.CC(C)c1nc2c(o1)-c1cccnc1C(=O)C2=O.COc1cccc2c1C(=O)C(=O)c1nc(C(C)(C)C)oc1-2
InChIInChI=1S/C16H15NO4.C15H12N2O5.C15H14N2O3.C15H13NO4.C13H10N2O3/c1-16(2,3)15-17-11-13(19)12(18)10-8(14(11)21-15)6-5-7-9(10)20-4;1-15(2,3)14-16-10-12(19)11(18)7-5-4-6-8(17(20)21)9(7)13(10)22-14;1-15(2,3)14-17-10-12(19)11(18)7-5-4-6-8(16)9(7)13(10)20-14;1-15(2,3)14-16-10-12(19)11(18)9-7(13(10)20-14)5-4-6-8(9)17;1-6(2)13-15-9-11(17)10(16)8-7(12(9)18-13)4-3-5-14-8/h5-7H,1-4H3;4-6H,1-3H3;4-6H,16H2,1-3H3;4-6,17H,1-3H3;3-6H,1-2H3
InChIKeySIXAVVDOZATWIG-UHFFFAOYSA-N
MW1369.36 g/mol
LogP13.52
Rot. Bonds3

About 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

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 (PubChem CID 160848069) has the molecular formula C74H64N8O19 and a molecular weight of 1369.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID160848069
Molecular FormulaC74H64N8O19
Molecular Weight1369.36 g/mol
Exact Mass1368.43
IUPAC Name9-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
SMILESCC(C)(C)c1nc2c(o1)-c1c(N)cccc1C(=O)C2=O.CC(C)(C)c1nc2c(o1)-c1c(cccc1[N+](=O)[O-])C(=O)C2=O.CC(C)(C)c1nc2c(o1)-c1cccc(O)c1C(=O)C2=O.CC(C)c1nc2c(o1)-c1cccnc1C(=O)C2=O.COc1cccc2c1C(=O)C(=O)c1nc(C(C)(C)C)oc1-2
InChIInChI=1S/C16H15NO4.C15H12N2O5.C15H14N2O3.C15H13NO4.C13H10N2O3/c1-16(2,3)15-17-11-13(19)12(18)10-8(14(11)21-15)6-5-7-9(10)20-4;1-15(2,3)14-16-10-12(19)11(18)7-5-4-6-8(17(20)21)9(7)13(10)22-14;1-15(2,3)14-17-10-12(19)11(18)7-5-4-6-8(16)9(7)13(10)20-14;1-15(2,3)14-16-10-12(19)11(18)9-7(13(10)20-14)5-4-6-8(9)17;1-6(2)13-15-9-11(17)10(16)8-7(12(9)18-13)4-3-5-14-8/h5-7H,1-4H3;4-6H,1-3H3;4-6H,16H2,1-3H3;4-6,17H,1-3H3;3-6H,1-2H3
InChIKeySIXAVVDOZATWIG-UHFFFAOYSA-N
XLogP13.52
TPSA412.36 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds3
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.36
LogP ≤ 513.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-tert-butyl-9-hydroxybenzo[g][1,3]benzoxazole-4,5-dione
CID 118211434
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
nitric acid;7-nitro-2-propan-2-ylbenzo[g][1,3]benzoxazole-4,5-dione;8-nitro-2-propan-2-ylbenzo[g][1,3]benzoxazole-4,5-dione;2-propan-2-ylbenzo[g][1,3]benzoxazole-4,5-dione
CID 162169043
3-nitro-2-(2-propan-2-ylphenyl)phenol
CID 150628369
4-methoxy-9-nitropyrido[2,3-g]quinoline-5,10-dione
CID 142655224
7-methoxy-6-methyl-1-nitroanthracene-9,10-dione
CID 134936765
methyl 2-(2-methoxyphenyl)-3-nitrobenzoate
CID 22740443
3-amino-2-[3-nitro-2-(trifluoromethyl)phenyl]phenol
CID 22173866
2-(1-hydroxyethyl)-8-methoxybenzo[f][1]benzofuran-4,9-dione
CID 14861205
3-nitro-2-[2-[2-(3-nitro-2-pyridinyl)phenoxy]phenyl]pyridine
CID 175178315
2-(2,3-dimethoxyphenyl)pyridin-3-amine
CID 82794174
1,8-dinitroanthracene-9,10-dione;ethanol
CID 159527606

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1nc2c(o1)-c1c(N)cccc1C(=O)C2=O.CC(C)(C)c1nc2c(o1)-c1c(cccc1[N+](=O)[O-])C(=O)C2=O.CC(C)(C)c1nc2c(o1)-c1cccc(O)c1C(=O)C2=O.CC(C)c1nc2c(o1)-c1cccnc1C(=O)C2=O.COc1cccc2c1C(=O)C(=O)c1nc(C(C)(C)C)oc1-2.
What is the InChIKey of 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?
The InChIKey is SIXAVVDOZATWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4.C15H12N2O5.C15H14N2O3.C15H13NO4.C13H10N2O3/c1-16(2,3)15-17-11-13(19)12(18)10-8(14(11)21-15)6-5-7-9(10)20-4;1-15(2,3)14-16-10-12(19)11(18)7-5-4-6-8(17(20)21)9(7)13(10)22-14;1-15(2,3)14-17-10-12(19)11(18)7-5-4-6-8(16)9(7)13(10)20-14;1-15(2,3)14-16-10-12(19)11(18)9-7(13(10)20-14)5-4-6-8(9)17;1-6(2)13-15-9-11(17)10(16)8-7(12(9)18-13)4-3-5-14-8/h5-7H,1-4H3;4-6H,1-3H3;4-6H,16H2,1-3H3;4-6,17H,1-3H3;3-6H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1369.36 g/mol, XLogP of 13.52, 3 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160848069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).