nitrooxy prop-2-eneperoxoate

C3H3NO6 — CID 91248374

IUPACnitrooxy prop-2-eneperoxoate
SMILESC=CC(=O)OOO[N+](=O)[O-]
InChIInChI=1S/C3H3NO6/c1-2-3(5)8-10-9-4(6)7/h2H,1H2
InChIKeyBETDZTKOMCFVSM-UHFFFAOYSA-N
MW149.06 g/mol
LogP-0.23
Rot. Bonds4

About nitrooxy prop-2-eneperoxoate

nitrooxy prop-2-eneperoxoate (PubChem CID 91248374) has the molecular formula C3H3NO6 and a molecular weight of 149.06 g/mol. Its IUPAC name is nitrooxy prop-2-eneperoxoate.

Molecular Properties

Compound Namenitrooxy prop-2-eneperoxoate
PubChem CID91248374
Molecular FormulaC3H3NO6
Molecular Weight149.06 g/mol
Exact Mass149.00
IUPAC Namenitrooxy prop-2-eneperoxoate
SMILESC=CC(=O)OOO[N+](=O)[O-]
InChIInChI=1S/C3H3NO6/c1-2-3(5)8-10-9-4(6)7/h2H,1H2
InChIKeyBETDZTKOMCFVSM-UHFFFAOYSA-N
XLogP-0.23
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.06
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

nitro prop-2-enoate
CID 22400648
oxirane;prop-2-enoyloxy prop-2-eneperoxoate
CID 88522939
amino prop-2-eneperoxoate
CID 54317531
ethyl prop-2-eneperoxoate
CID 18352416
sodium;prop-2-enoic acid;nitrate
CID 175070026
methyl prop-2-eneperoxoate;methyl prop-2-enoate
CID 158304508
ethyl carbamate;prop-2-enoic acid;prop-2-enoyloxy prop-2-eneperoxoate
CID 121452068
8-nitrooxyoctyl prop-2-enoate;hydrochloride
CID 141040606
carbamic acid;methyl prop-2-eneperoxoate
CID 160528403
(2,2,2-trifluoroacetyl) prop-2-eneperoxoate
CID 140517984
(2-nitrooxyphenyl) prop-2-enoate
CID 142166891
ethane-1,2-diol;ethene;methyl prop-2-eneperoxoate
CID 173344344

Frequently Asked Questions

What is the IUPAC name of nitrooxy prop-2-eneperoxoate?
The IUPAC name of nitrooxy prop-2-eneperoxoate (CID 91248374) is nitrooxy prop-2-eneperoxoate.
What is the SMILES notation for nitrooxy prop-2-eneperoxoate?
The canonical SMILES for nitrooxy prop-2-eneperoxoate is C=CC(=O)OOO[N+](=O)[O-].
What is the InChIKey of nitrooxy prop-2-eneperoxoate?
The InChIKey is BETDZTKOMCFVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NO6/c1-2-3(5)8-10-9-4(6)7/h2H,1H2.
What are the key properties of nitrooxy prop-2-eneperoxoate?
nitrooxy prop-2-eneperoxoate has a molecular weight of 149.06 g/mol, XLogP of -0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nitrooxy prop-2-eneperoxoate is sourced from PubChem (CID 91248374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).