5,5-dimethyl-9-nitro-4,6-dihydro-1H-3,7,1-benzodioxazonin-2-one

C12H14N2O5 — CID 147160589

IUPAC5,5-dimethyl-9-nitro-4,6-dihydro-1H-3,7,1-benzodioxazonin-2-one
SMILESCC1(C)COC(=O)Nc2ccc([N+](=O)[O-])cc2OC1
InChIInChI=1S/C12H14N2O5/c1-12(2)6-18-10-5-8(14(16)17)3-4-9(10)13-11(15)19-7-12/h3-5H,6-7H2,1-2H3,(H,13,15)
InChIKeyBVTLGZCBQAJECI-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.56
Rot. Bonds1

About 5,5-dimethyl-9-nitro-4,6-dihydro-1H-3,7,1-benzodioxazonin-2-one

5,5-dimethyl-9-nitro-4,6-dihydro-1H-3,7,1-benzodioxazonin-2-one (PubChem CID 147160589) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 5,5-dimethyl-9-nitro-4,6-dihydro-1H-3,7,1-benzodioxazonin-2-one.

Molecular Properties

Compound Name5,5-dimethyl-9-nitro-4,6-dihydro-1H-3,7,1-benzodioxazonin-2-one
PubChem CID147160589
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name5,5-dimethyl-9-nitro-4,6-dihydro-1H-3,7,1-benzodioxazonin-2-one
SMILESCC1(C)COC(=O)Nc2ccc([N+](=O)[O-])cc2OC1
InChIInChI=1S/C12H14N2O5/c1-12(2)6-18-10-5-8(14(16)17)3-4-9(10)13-11(15)19-7-12/h3-5H,6-7H2,1-2H3,(H,13,15)
InChIKeyBVTLGZCBQAJECI-UHFFFAOYSA-N
XLogP2.56
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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11,24-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;11,25-dinitro-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene;2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 161384789

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-9-nitro-4,6-dihydro-1H-3,7,1-benzodioxazonin-2-one?
The IUPAC name of 5,5-dimethyl-9-nitro-4,6-dihydro-1H-3,7,1-benzodioxazonin-2-one (CID 147160589) is 5,5-dimethyl-9-nitro-4,6-dihydro-1H-3,7,1-benzodioxazonin-2-one.
What is the SMILES notation for 5,5-dimethyl-9-nitro-4,6-dihydro-1H-3,7,1-benzodioxazonin-2-one?
The canonical SMILES for 5,5-dimethyl-9-nitro-4,6-dihydro-1H-3,7,1-benzodioxazonin-2-one is CC1(C)COC(=O)Nc2ccc([N+](=O)[O-])cc2OC1.
What is the InChIKey of 5,5-dimethyl-9-nitro-4,6-dihydro-1H-3,7,1-benzodioxazonin-2-one?
The InChIKey is BVTLGZCBQAJECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-12(2)6-18-10-5-8(14(16)17)3-4-9(10)13-11(15)19-7-12/h3-5H,6-7H2,1-2H3,(H,13,15).
What are the key properties of 5,5-dimethyl-9-nitro-4,6-dihydro-1H-3,7,1-benzodioxazonin-2-one?
5,5-dimethyl-9-nitro-4,6-dihydro-1H-3,7,1-benzodioxazonin-2-one has a molecular weight of 266.25 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-9-nitro-4,6-dihydro-1H-3,7,1-benzodioxazonin-2-one is sourced from PubChem (CID 147160589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).