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

C42H32N6O16 — CID 162169043

IUPACnitric 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
SMILESCC(C)c1nc2c(o1)-c1cc([N+](=O)[O-])ccc1C(=O)C2=O.CC(C)c1nc2c(o1)-c1ccc([N+](=O)[O-])cc1C(=O)C2=O.CC(C)c1nc2c(o1)-c1ccccc1C(=O)C2=O.O=[N+]([O-])O
InChIInChI=1S/2C14H10N2O5.C14H11NO3.HNO3/c1-6(2)14-15-10-12(18)11(17)9-5-7(16(19)20)3-4-8(9)13(10)21-14;1-6(2)14-15-10-12(18)11(17)8-4-3-7(16(19)20)5-9(8)13(10)21-14;1-7(2)14-15-10-12(17)11(16)8-5-3-4-6-9(8)13(10)18-14;2-1(3)4/h2*3-6H,1-2H3;3-7H,1-2H3;(H,2,3,4)
InChIKeySPDGKEVYEWQBGK-UHFFFAOYSA-N
MW876.74 g/mol
LogP8.00
Rot. Bonds5

About 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

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 (PubChem CID 162169043) has the molecular formula C42H32N6O16 and a molecular weight of 876.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namenitric 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
PubChem CID162169043
Molecular FormulaC42H32N6O16
Molecular Weight876.74 g/mol
Exact Mass876.19
IUPAC Namenitric 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
SMILESCC(C)c1nc2c(o1)-c1cc([N+](=O)[O-])ccc1C(=O)C2=O.CC(C)c1nc2c(o1)-c1ccc([N+](=O)[O-])cc1C(=O)C2=O.CC(C)c1nc2c(o1)-c1ccccc1C(=O)C2=O.O=[N+]([O-])O
InChIInChI=1S/2C14H10N2O5.C14H11NO3.HNO3/c1-6(2)14-15-10-12(18)11(17)9-5-7(16(19)20)3-4-8(9)13(10)21-14;1-6(2)14-15-10-12(18)11(17)8-4-3-7(16(19)20)5-9(8)13(10)21-14;1-7(2)14-15-10-12(17)11(16)8-5-3-4-6-9(8)13(10)18-14;2-1(3)4/h2*3-6H,1-2H3;3-7H,1-2H3;(H,2,3,4)
InChIKeySPDGKEVYEWQBGK-UHFFFAOYSA-N
XLogP8.00
TPSA330.16 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.74
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1nc2c(o1)-c1cc([N+](=O)[O-])ccc1C(=O)C2=O.CC(C)c1nc2c(o1)-c1ccc([N+](=O)[O-])cc1C(=O)C2=O.CC(C)c1nc2c(o1)-c1ccccc1C(=O)C2=O.O=[N+]([O-])O.
What is the InChIKey of 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?
The InChIKey is SPDGKEVYEWQBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H10N2O5.C14H11NO3.HNO3/c1-6(2)14-15-10-12(18)11(17)9-5-7(16(19)20)3-4-8(9)13(10)21-14;1-6(2)14-15-10-12(18)11(17)8-4-3-7(16(19)20)5-9(8)13(10)21-14;1-7(2)14-15-10-12(17)11(16)8-5-3-4-6-9(8)13(10)18-14;2-1(3)4/h2*3-6H,1-2H3;3-7H,1-2H3;(H,2,3,4).
What are the key properties of 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?
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 has a molecular weight of 876.74 g/mol, XLogP of 8.00, 5 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162169043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).