1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl acetate

C13H15NO6 — CID 2925260

IUPAC1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl acetate
SMILESCCC(OC(C)=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C13H15NO6/c1-3-11(20-8(2)15)9-6-12-13(19-5-4-18-12)7-10(9)14(16)17/h6-7,11H,3-5H2,1-2H3
InChIKeyNVRQCSAIOZHSQA-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.38
Rot. Bonds4

About 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl acetate

1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl acetate (PubChem CID 2925260) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl acetate.

Molecular Properties

Compound Name1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl acetate
PubChem CID2925260
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl acetate
SMILESCCC(OC(C)=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C13H15NO6/c1-3-11(20-8(2)15)9-6-12-13(19-5-4-18-12)7-10(9)14(16)17/h6-7,11H,3-5H2,1-2H3
InChIKeyNVRQCSAIOZHSQA-UHFFFAOYSA-N
XLogP2.38
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl acetate?
The IUPAC name of 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl acetate (CID 2925260) is 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl acetate.
What is the SMILES notation for 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl acetate?
The canonical SMILES for 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl acetate is CCC(OC(C)=O)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl acetate?
The InChIKey is NVRQCSAIOZHSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-3-11(20-8(2)15)9-6-12-13(19-5-4-18-12)7-10(9)14(16)17/h6-7,11H,3-5H2,1-2H3.
What are the key properties of 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl acetate?
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl acetate has a molecular weight of 281.26 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl acetate is sourced from PubChem (CID 2925260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).