2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate

C12H13N3O13 — CID 87410519

IUPAC2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate
SMILESCC(=O)Oc1ccccc1C(=O)O.O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C9H8O4.C3H5N3O9/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h2-5H,1H3,(H,11,12);3H,1-2H2
InChIKeyWKPWWLYIBRVRMW-UHFFFAOYSA-N
MW407.24 g/mol
LogP0.29
Rot. Bonds10

About 2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate

2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate (PubChem CID 87410519) has the molecular formula C12H13N3O13 and a molecular weight of 407.24 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate.

Molecular Properties

Compound Name2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate
PubChem CID87410519
Molecular FormulaC12H13N3O13
Molecular Weight407.24 g/mol
Exact Mass407.04
IUPAC Name2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate
SMILESCC(=O)Oc1ccccc1C(=O)O.O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C9H8O4.C3H5N3O9/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h2-5H,1H3,(H,11,12);3H,1-2H2
InChIKeyWKPWWLYIBRVRMW-UHFFFAOYSA-N
XLogP0.29
TPSA220.71 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.24
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
[6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium
CID 89361795
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate
CID 21285853
(2-acetyloxybenzoyl)oxymethyl 3-(3-aminopropanoyloxy)-4-(2,3-dinitrooxypropoxy)benzoate
CID 71733131
[2-(4,4-dinitrooxybutanoyl)phenyl] acetate
CID 157185999
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
CID 135328306
methyl 2-acetyloxy-3-[4-(2,3-dinitrooxypropoxy)benzoyl]oxybenzoate
CID 87552727
2-acetyloxybenzoic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 66976703

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate?
The IUPAC name of 2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate (CID 87410519) is 2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate.
What is the SMILES notation for 2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate?
The canonical SMILES for 2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate is CC(=O)Oc1ccccc1C(=O)O.O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate?
The InChIKey is WKPWWLYIBRVRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C3H5N3O9/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h2-5H,1H3,(H,11,12);3H,1-2H2.
What are the key properties of 2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate?
2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate has a molecular weight of 407.24 g/mol, XLogP of 0.29, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate is sourced from PubChem (CID 87410519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).