2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate

C15H18N2O8 — CID 170685923

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O8/c1-4-15(2,3)14(19)25-8-7-24-13(18)10-5-6-11(16(20)21)12(9-10)17(22)23/h5-6,9H,4,7-8H2,1-3H3
InChIKeyPGUZOLUMBOSCJL-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.64
Rot. Bonds8

About 2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate

2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate (PubChem CID 170685923) has the molecular formula C15H18N2O8 and a molecular weight of 354.32 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate
PubChem CID170685923
Molecular FormulaC15H18N2O8
Molecular Weight354.32 g/mol
Exact Mass354.11
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O8/c1-4-15(2,3)14(19)25-8-7-24-13(18)10-5-6-11(16(20)21)12(9-10)17(22)23/h5-6,9H,4,7-8H2,1-3H3
InChIKeyPGUZOLUMBOSCJL-UHFFFAOYSA-N
XLogP2.64
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylbutanoyloxy)ethyl 3,5-dinitrobenzoate
CID 170685915
6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid
CID 58705002
4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phthalic acid;2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;chloride
CID 91349288
2-propoxyethyl 4-bromo-3-nitrobenzoate
CID 63840465
6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate
CID 130432808
pentyl 4-amino-3-nitrobenzoate
CID 14047496
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
pentyl 3-fluoro-4-nitrobenzoate
CID 63841506
(3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate
CID 102978971
2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620240
ethyl 4-nitro-3-[2-(trifluoromethoxy)ethylamino]benzoate
CID 178135326
butyl 3-formyl-4-nitrobenzoate
CID 91501661

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate (CID 170685923) is 2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate is CCC(C)(C)C(=O)OCCOC(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate?
The InChIKey is PGUZOLUMBOSCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O8/c1-4-15(2,3)14(19)25-8-7-24-13(18)10-5-6-11(16(20)21)12(9-10)17(22)23/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate?
2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate has a molecular weight of 354.32 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate is sourced from PubChem (CID 170685923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).