methyl 4,4-dinitrobutanoate

C5H8N2O6 — CID 29332

IUPACmethyl 4,4-dinitrobutanoate
SMILESCOC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H8N2O6/c1-13-5(8)3-2-4(6(9)10)7(11)12/h4H,2-3H2,1H3
InChIKeyOGBDJCLSUZCLLV-UHFFFAOYSA-N
MW192.13 g/mol
LogP-0.18
Rot. Bonds5

About methyl 4,4-dinitrobutanoate

methyl 4,4-dinitrobutanoate (PubChem CID 29332) has the molecular formula C5H8N2O6 and a molecular weight of 192.13 g/mol. Its IUPAC name is methyl 4,4-dinitrobutanoate.

Molecular Properties

Compound Namemethyl 4,4-dinitrobutanoate
PubChem CID29332
Molecular FormulaC5H8N2O6
Molecular Weight192.13 g/mol
Exact Mass192.04
IUPAC Namemethyl 4,4-dinitrobutanoate
SMILESCOC(=O)CCC([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H8N2O6/c1-13-5(8)3-2-4(6(9)10)7(11)12/h4H,2-3H2,1H3
InChIKeyOGBDJCLSUZCLLV-UHFFFAOYSA-N
XLogP-0.18
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.13
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dinitrobutanoate?
The IUPAC name of methyl 4,4-dinitrobutanoate (CID 29332) is methyl 4,4-dinitrobutanoate.
What is the SMILES notation for methyl 4,4-dinitrobutanoate?
The canonical SMILES for methyl 4,4-dinitrobutanoate is COC(=O)CCC([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of methyl 4,4-dinitrobutanoate?
The InChIKey is OGBDJCLSUZCLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O6/c1-13-5(8)3-2-4(6(9)10)7(11)12/h4H,2-3H2,1H3.
What are the key properties of methyl 4,4-dinitrobutanoate?
methyl 4,4-dinitrobutanoate has a molecular weight of 192.13 g/mol, XLogP of -0.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dinitrobutanoate is sourced from PubChem (CID 29332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).