ethyl 2-hydroxy-4-methyl-5-nitro-2-(nitromethyl)pentanoate

C9H16N2O7 — CID 89360921

IUPACethyl 2-hydroxy-4-methyl-5-nitro-2-(nitromethyl)pentanoate
SMILESCCOC(=O)C(O)(CC(C)C[N+](=O)[O-])C[N+](=O)[O-]
InChIInChI=1S/C9H16N2O7/c1-3-18-8(12)9(13,6-11(16)17)4-7(2)5-10(14)15/h7,13H,3-6H2,1-2H3
InChIKeyOYGHXIQCHKVFQR-UHFFFAOYSA-N
MW264.23 g/mol
LogP-0.14
Rot. Bonds8

About ethyl 2-hydroxy-4-methyl-5-nitro-2-(nitromethyl)pentanoate

ethyl 2-hydroxy-4-methyl-5-nitro-2-(nitromethyl)pentanoate (PubChem CID 89360921) has the molecular formula C9H16N2O7 and a molecular weight of 264.23 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-methyl-5-nitro-2-(nitromethyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-methyl-5-nitro-2-(nitromethyl)pentanoate
PubChem CID89360921
Molecular FormulaC9H16N2O7
Molecular Weight264.23 g/mol
Exact Mass264.10
IUPAC Nameethyl 2-hydroxy-4-methyl-5-nitro-2-(nitromethyl)pentanoate
SMILESCCOC(=O)C(O)(CC(C)C[N+](=O)[O-])C[N+](=O)[O-]
InChIInChI=1S/C9H16N2O7/c1-3-18-8(12)9(13,6-11(16)17)4-7(2)5-10(14)15/h7,13H,3-6H2,1-2H3
InChIKeyOYGHXIQCHKVFQR-UHFFFAOYSA-N
XLogP-0.14
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 5-0.14
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

diethyl 2-hydroxy-3-methyl-2-(nitromethyl)butanedioate
CID 89360915
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
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CID 11780490
ethyl (2S)-2-acetyl-2-[(2R)-1-nitropropan-2-yl]but-3-enoate
CID 143153709
ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate
CID 124656085
ethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate
CID 135017611
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 88522773
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
bis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+)
CID 22719185
2-methylpropanoic acid;2-nitroethane-1,1,1-triol
CID 174862802

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-methyl-5-nitro-2-(nitromethyl)pentanoate?
The IUPAC name of ethyl 2-hydroxy-4-methyl-5-nitro-2-(nitromethyl)pentanoate (CID 89360921) is ethyl 2-hydroxy-4-methyl-5-nitro-2-(nitromethyl)pentanoate.
What is the SMILES notation for ethyl 2-hydroxy-4-methyl-5-nitro-2-(nitromethyl)pentanoate?
The canonical SMILES for ethyl 2-hydroxy-4-methyl-5-nitro-2-(nitromethyl)pentanoate is CCOC(=O)C(O)(CC(C)C[N+](=O)[O-])C[N+](=O)[O-].
What is the InChIKey of ethyl 2-hydroxy-4-methyl-5-nitro-2-(nitromethyl)pentanoate?
The InChIKey is OYGHXIQCHKVFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O7/c1-3-18-8(12)9(13,6-11(16)17)4-7(2)5-10(14)15/h7,13H,3-6H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-4-methyl-5-nitro-2-(nitromethyl)pentanoate?
ethyl 2-hydroxy-4-methyl-5-nitro-2-(nitromethyl)pentanoate has a molecular weight of 264.23 g/mol, XLogP of -0.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-methyl-5-nitro-2-(nitromethyl)pentanoate is sourced from PubChem (CID 89360921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).