nitro acetate

C2H3NO4 — CID 11557

IUPACnitro acetate
SMILESCC(=O)O[N+](=O)[O-]
InChIInChI=1S/C2H3NO4/c1-2(4)7-3(5)6/h1H3
InChIKeyJCZMXVGQBBATMY-UHFFFAOYSA-N
MW105.05 g/mol
LogP-0.26
Rot. Bonds1

About nitro acetate

nitro acetate (PubChem CID 11557) has the molecular formula C2H3NO4 and a molecular weight of 105.05 g/mol. Its IUPAC name is nitro acetate.

Molecular Properties

Compound Namenitro acetate
PubChem CID11557
Molecular FormulaC2H3NO4
Molecular Weight105.05 g/mol
Exact Mass105.01
IUPAC Namenitro acetate
SMILESCC(=O)O[N+](=O)[O-]
InChIInChI=1S/C2H3NO4/c1-2(4)7-3(5)6/h1H3
InChIKeyJCZMXVGQBBATMY-UHFFFAOYSA-N
XLogP-0.26
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.05
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of nitro acetate?
The IUPAC name of nitro acetate (CID 11557) is nitro acetate.
What is the SMILES notation for nitro acetate?
The canonical SMILES for nitro acetate is CC(=O)O[N+](=O)[O-].
What is the InChIKey of nitro acetate?
The InChIKey is JCZMXVGQBBATMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3NO4/c1-2(4)7-3(5)6/h1H3.
What are the key properties of nitro acetate?
nitro acetate has a molecular weight of 105.05 g/mol, XLogP of -0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitro acetate is sourced from PubChem (CID 11557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).