[2-[(3,5-dinitrophenyl)methoxy]-2-oxoethyl] 2-methylbutanoate

C14H16N2O8 — CID 170685917

IUPAC[2-[(3,5-dinitrophenyl)methoxy]-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O8/c1-3-9(2)14(18)24-8-13(17)23-7-10-4-11(15(19)20)6-12(5-10)16(21)22/h4-6,9H,3,7-8H2,1-2H3
InChIKeyXKAIWCQLWCEFPJ-UHFFFAOYSA-N
MW340.29 g/mol
LogP2.14
Rot. Bonds8

About [2-[(3,5-dinitrophenyl)methoxy]-2-oxoethyl] 2-methylbutanoate

[2-[(3,5-dinitrophenyl)methoxy]-2-oxoethyl] 2-methylbutanoate (PubChem CID 170685917) has the molecular formula C14H16N2O8 and a molecular weight of 340.29 g/mol. Its IUPAC name is [2-[(3,5-dinitrophenyl)methoxy]-2-oxoethyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-[(3,5-dinitrophenyl)methoxy]-2-oxoethyl] 2-methylbutanoate
PubChem CID170685917
Molecular FormulaC14H16N2O8
Molecular Weight340.29 g/mol
Exact Mass340.09
IUPAC Name[2-[(3,5-dinitrophenyl)methoxy]-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O8/c1-3-9(2)14(18)24-8-13(17)23-7-10-4-11(15(19)20)6-12(5-10)16(21)22/h4-6,9H,3,7-8H2,1-2H3
InChIKeyXKAIWCQLWCEFPJ-UHFFFAOYSA-N
XLogP2.14
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(3,5-dinitrophenyl)methyl 4-aminobutanoate
CID 166671159
O-[(3,5-dinitrophenyl)methyl]hydroxylamine
CID 5191653
(3,5-dinitrophenyl)methyl (2S)-2-acetamido-6-aminohexanoate
CID 118902359
4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 177069182
(2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 102509784
4-(2-methylbutanoyloxymethyl)benzoic acid
CID 59266761
(4-ethoxy-4-oxobutan-2-yl) 3,5-dinitrobenzoate
CID 12723173
(4-nitrophenyl)methyl 2-(2-methoxyphenoxy)acetate
CID 8913485
(3-nitrophenyl)methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539649
(4-methylphenyl)methyl 3,5-dinitrobenzoate
CID 101152579
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
(3,5-dinitrophenyl)methyl pyridine-3-carboxylate
CID 88940674

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dinitrophenyl)methoxy]-2-oxoethyl] 2-methylbutanoate?
The IUPAC name of [2-[(3,5-dinitrophenyl)methoxy]-2-oxoethyl] 2-methylbutanoate (CID 170685917) is [2-[(3,5-dinitrophenyl)methoxy]-2-oxoethyl] 2-methylbutanoate.
What is the SMILES notation for [2-[(3,5-dinitrophenyl)methoxy]-2-oxoethyl] 2-methylbutanoate?
The canonical SMILES for [2-[(3,5-dinitrophenyl)methoxy]-2-oxoethyl] 2-methylbutanoate is CCC(C)C(=O)OCC(=O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [2-[(3,5-dinitrophenyl)methoxy]-2-oxoethyl] 2-methylbutanoate?
The InChIKey is XKAIWCQLWCEFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O8/c1-3-9(2)14(18)24-8-13(17)23-7-10-4-11(15(19)20)6-12(5-10)16(21)22/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of [2-[(3,5-dinitrophenyl)methoxy]-2-oxoethyl] 2-methylbutanoate?
[2-[(3,5-dinitrophenyl)methoxy]-2-oxoethyl] 2-methylbutanoate has a molecular weight of 340.29 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dinitrophenyl)methoxy]-2-oxoethyl] 2-methylbutanoate is sourced from PubChem (CID 170685917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).