[2-(4,4-dinitrooxybutanoyl)phenyl] acetate

C12H12N2O9 — CID 157185999

IUPAC[2-(4,4-dinitrooxybutanoyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)CCC(O[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C12H12N2O9/c1-8(15)21-11-5-3-2-4-9(11)10(16)6-7-12(22-13(17)18)23-14(19)20/h2-5,12H,6-7H2,1H3
InChIKeyKLOPWHDHXCMDLR-UHFFFAOYSA-N
MW328.23 g/mol
LogP1.32
Rot. Bonds9

About [2-(4,4-dinitrooxybutanoyl)phenyl] acetate

[2-(4,4-dinitrooxybutanoyl)phenyl] acetate (PubChem CID 157185999) has the molecular formula C12H12N2O9 and a molecular weight of 328.23 g/mol. Its IUPAC name is [2-(4,4-dinitrooxybutanoyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(4,4-dinitrooxybutanoyl)phenyl] acetate
PubChem CID157185999
Molecular FormulaC12H12N2O9
Molecular Weight328.23 g/mol
Exact Mass328.05
IUPAC Name[2-(4,4-dinitrooxybutanoyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)CCC(O[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C12H12N2O9/c1-8(15)21-11-5-3-2-4-9(11)10(16)6-7-12(22-13(17)18)23-14(19)20/h2-5,12H,6-7H2,1H3
InChIKeyKLOPWHDHXCMDLR-UHFFFAOYSA-N
XLogP1.32
TPSA148.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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;1,3-dinitrooxypropan-2-yl nitrate
CID 87410519
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820
[2-[2-[4-(nitromethyl)phenyl]acetyl]phenyl] acetate
CID 158109054
[2-(2-aminoacetyl)phenyl] acetate
CID 129189924
zinc;bis(2-acetyloxybenzoate);dihydrate
CID 139063518
[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
CID 815642
CID 154529602
CID 154529602
sodium;2-acetyloxybenzoate;carbonic acid
CID 66790092
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
(2-acetyloxybenzoyl)-sulfanylazanium
CID 173416352
calcium;2-acetyloxybenzoate;urea
CID 23618458

Frequently Asked Questions

What is the IUPAC name of [2-(4,4-dinitrooxybutanoyl)phenyl] acetate?
The IUPAC name of [2-(4,4-dinitrooxybutanoyl)phenyl] acetate (CID 157185999) is [2-(4,4-dinitrooxybutanoyl)phenyl] acetate.
What is the SMILES notation for [2-(4,4-dinitrooxybutanoyl)phenyl] acetate?
The canonical SMILES for [2-(4,4-dinitrooxybutanoyl)phenyl] acetate is CC(=O)Oc1ccccc1C(=O)CCC(O[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of [2-(4,4-dinitrooxybutanoyl)phenyl] acetate?
The InChIKey is KLOPWHDHXCMDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O9/c1-8(15)21-11-5-3-2-4-9(11)10(16)6-7-12(22-13(17)18)23-14(19)20/h2-5,12H,6-7H2,1H3.
What are the key properties of [2-(4,4-dinitrooxybutanoyl)phenyl] acetate?
[2-(4,4-dinitrooxybutanoyl)phenyl] acetate has a molecular weight of 328.23 g/mol, XLogP of 1.32, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-dinitrooxybutanoyl)phenyl] acetate is sourced from PubChem (CID 157185999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).