(4-ethoxy-4-oxobutan-2-yl) 3,5-dinitrobenzoate

C13H14N2O8 — CID 12723173

IUPAC(4-ethoxy-4-oxobutan-2-yl) 3,5-dinitrobenzoate
SMILESCCOC(=O)CC(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O8/c1-3-22-12(16)4-8(2)23-13(17)9-5-10(14(18)19)7-11(6-9)15(20)21/h5-8H,3-4H2,1-2H3
InChIKeyRHXFZZLJNVEORX-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.00
Rot. Bonds7

About (4-ethoxy-4-oxobutan-2-yl) 3,5-dinitrobenzoate

(4-ethoxy-4-oxobutan-2-yl) 3,5-dinitrobenzoate (PubChem CID 12723173) has the molecular formula C13H14N2O8 and a molecular weight of 326.26 g/mol. Its IUPAC name is (4-ethoxy-4-oxobutan-2-yl) 3,5-dinitrobenzoate.

Molecular Properties

Compound Name(4-ethoxy-4-oxobutan-2-yl) 3,5-dinitrobenzoate
PubChem CID12723173
Molecular FormulaC13H14N2O8
Molecular Weight326.26 g/mol
Exact Mass326.08
IUPAC Name(4-ethoxy-4-oxobutan-2-yl) 3,5-dinitrobenzoate
SMILESCCOC(=O)CC(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O8/c1-3-22-12(16)4-8(2)23-13(17)9-5-10(14(18)19)7-11(6-9)15(20)21/h5-8H,3-4H2,1-2H3
InChIKeyRHXFZZLJNVEORX-UHFFFAOYSA-N
XLogP2.00
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.00
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

1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate
CID 163526605
1-propoxypropan-2-yl 3,5-dinitrobenzoate
CID 139608518
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
butan-2-yl 4-nitrobenzoate
CID 591695
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625
1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate
CID 65374736
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-5-nitrobenzoate
CID 171867059
ethyl 3-nitro-5-(2,2,2-trifluoroethylcarbamoyl)benzoate
CID 43008403
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855
ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate
CID 129379762

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-4-oxobutan-2-yl) 3,5-dinitrobenzoate?
The IUPAC name of (4-ethoxy-4-oxobutan-2-yl) 3,5-dinitrobenzoate (CID 12723173) is (4-ethoxy-4-oxobutan-2-yl) 3,5-dinitrobenzoate.
What is the SMILES notation for (4-ethoxy-4-oxobutan-2-yl) 3,5-dinitrobenzoate?
The canonical SMILES for (4-ethoxy-4-oxobutan-2-yl) 3,5-dinitrobenzoate is CCOC(=O)CC(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of (4-ethoxy-4-oxobutan-2-yl) 3,5-dinitrobenzoate?
The InChIKey is RHXFZZLJNVEORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O8/c1-3-22-12(16)4-8(2)23-13(17)9-5-10(14(18)19)7-11(6-9)15(20)21/h5-8H,3-4H2,1-2H3.
What are the key properties of (4-ethoxy-4-oxobutan-2-yl) 3,5-dinitrobenzoate?
(4-ethoxy-4-oxobutan-2-yl) 3,5-dinitrobenzoate has a molecular weight of 326.26 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-4-oxobutan-2-yl) 3,5-dinitrobenzoate is sourced from PubChem (CID 12723173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).