nitro 2-(nitromethyl)butanoate

C5H8N2O6 — CID 91482682

IUPACnitro 2-(nitromethyl)butanoate
SMILESCCC(C[N+](=O)[O-])C(=O)O[N+](=O)[O-]
InChIInChI=1S/C5H8N2O6/c1-2-4(3-6(9)10)5(8)13-7(11)12/h4H,2-3H2,1H3
InChIKeyOHWGOVIDUDQMOV-UHFFFAOYSA-N
MW192.13 g/mol
LogP0.02
Rot. Bonds5

About nitro 2-(nitromethyl)butanoate

nitro 2-(nitromethyl)butanoate (PubChem CID 91482682) has the molecular formula C5H8N2O6 and a molecular weight of 192.13 g/mol. Its IUPAC name is nitro 2-(nitromethyl)butanoate.

Molecular Properties

Compound Namenitro 2-(nitromethyl)butanoate
PubChem CID91482682
Molecular FormulaC5H8N2O6
Molecular Weight192.13 g/mol
Exact Mass192.04
IUPAC Namenitro 2-(nitromethyl)butanoate
SMILESCCC(C[N+](=O)[O-])C(=O)O[N+](=O)[O-]
InChIInChI=1S/C5H8N2O6/c1-2-4(3-6(9)10)5(8)13-7(11)12/h4H,2-3H2,1H3
InChIKeyOHWGOVIDUDQMOV-UHFFFAOYSA-N
XLogP0.02
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 ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-nitrobutan-2-amine
CID 22561429
ethyl (2R)-2-(nitromethyl)-4-oxohexanoate
CID 177488469
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
methyl 2-(nitromethyl)nonanoate
CID 12032445
(3-methyl-1-nitrohexan-2-yl) acetate
CID 59526463
1-nitrobutan-2-yl nitrate
CID 18714867
methyl 2-(nitromethyl)pent-4-enoate
CID 12936800
methyl (2S,3S)-3-formyl-2-(nitromethyl)hexanoate
CID 101458731
2,3-diethoxy-1,4-dinitrobutane
CID 71394407
nitro 2-phenylbutanoate
CID 69413805
ethyl 2-methylidene-3-(nitromethyl)octanoate
CID 89313655
ethyl 2-ethylbutanoate;λ2-stannane
CID 175348208

Frequently Asked Questions

What is the IUPAC name of nitro 2-(nitromethyl)butanoate?
The IUPAC name of nitro 2-(nitromethyl)butanoate (CID 91482682) is nitro 2-(nitromethyl)butanoate.
What is the SMILES notation for nitro 2-(nitromethyl)butanoate?
The canonical SMILES for nitro 2-(nitromethyl)butanoate is CCC(C[N+](=O)[O-])C(=O)O[N+](=O)[O-].
What is the InChIKey of nitro 2-(nitromethyl)butanoate?
The InChIKey is OHWGOVIDUDQMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O6/c1-2-4(3-6(9)10)5(8)13-7(11)12/h4H,2-3H2,1H3.
What are the key properties of nitro 2-(nitromethyl)butanoate?
nitro 2-(nitromethyl)butanoate has a molecular weight of 192.13 g/mol, XLogP of 0.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 2-(nitromethyl)butanoate is sourced from PubChem (CID 91482682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).