diethyl 2-hydroxy-3-methyl-2-(nitromethyl)butanedioate

C10H17NO7 — CID 89360915

IUPACdiethyl 2-hydroxy-3-methyl-2-(nitromethyl)butanedioate
SMILESCCOC(=O)C(C)C(O)(C[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C10H17NO7/c1-4-17-8(12)7(3)10(14,6-11(15)16)9(13)18-5-2/h7,14H,4-6H2,1-3H3
InChIKeyRHNIFZACKAHZOO-UHFFFAOYSA-N
MW263.25 g/mol
LogP-0.24
Rot. Bonds7

About diethyl 2-hydroxy-3-methyl-2-(nitromethyl)butanedioate

diethyl 2-hydroxy-3-methyl-2-(nitromethyl)butanedioate (PubChem CID 89360915) has the molecular formula C10H17NO7 and a molecular weight of 263.25 g/mol. Its IUPAC name is diethyl 2-hydroxy-3-methyl-2-(nitromethyl)butanedioate.

Molecular Properties

Compound Namediethyl 2-hydroxy-3-methyl-2-(nitromethyl)butanedioate
PubChem CID89360915
Molecular FormulaC10H17NO7
Molecular Weight263.25 g/mol
Exact Mass263.10
IUPAC Namediethyl 2-hydroxy-3-methyl-2-(nitromethyl)butanedioate
SMILESCCOC(=O)C(C)C(O)(C[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C10H17NO7/c1-4-17-8(12)7(3)10(14,6-11(15)16)9(13)18-5-2/h7,14H,4-6H2,1-3H3
InChIKeyRHNIFZACKAHZOO-UHFFFAOYSA-N
XLogP-0.24
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 2-hydroxy-4-methyl-5-nitro-2-(nitromethyl)pentanoate
CID 89360921
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate
CID 124656085
ethyl 2-ethyl-2-hydroxy-3-methylpentanoate
CID 79298792
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
ethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate
CID 135017611
ethyl 2-(difluoroamino)-2,2-dinitroacetate
CID 15312971
ethyl (2R)-2-hydroxy-2-(4-methylsulfanylphenyl)-3-nitropropanoate
CID 101389559
ethyl 2-hydroxy-3-nitro-2-(1,3-oxazol-2-yl)propanoate
CID 165494415
2-methylpropanoic acid;2-nitroethane-1,1,1-triol
CID 174862802
ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate
CID 11780490
ethyl 2-nitramidopropanoate
CID 131858521

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hydroxy-3-methyl-2-(nitromethyl)butanedioate?
The IUPAC name of diethyl 2-hydroxy-3-methyl-2-(nitromethyl)butanedioate (CID 89360915) is diethyl 2-hydroxy-3-methyl-2-(nitromethyl)butanedioate.
What is the SMILES notation for diethyl 2-hydroxy-3-methyl-2-(nitromethyl)butanedioate?
The canonical SMILES for diethyl 2-hydroxy-3-methyl-2-(nitromethyl)butanedioate is CCOC(=O)C(C)C(O)(C[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of diethyl 2-hydroxy-3-methyl-2-(nitromethyl)butanedioate?
The InChIKey is RHNIFZACKAHZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO7/c1-4-17-8(12)7(3)10(14,6-11(15)16)9(13)18-5-2/h7,14H,4-6H2,1-3H3.
What are the key properties of diethyl 2-hydroxy-3-methyl-2-(nitromethyl)butanedioate?
diethyl 2-hydroxy-3-methyl-2-(nitromethyl)butanedioate has a molecular weight of 263.25 g/mol, XLogP of -0.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hydroxy-3-methyl-2-(nitromethyl)butanedioate is sourced from PubChem (CID 89360915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).