nitro prop-2-enoate

C3H3NO4 — CID 22400648

IUPACnitro prop-2-enoate
SMILESC=CC(=O)O[N+](=O)[O-]
InChIInChI=1S/C3H3NO4/c1-2-3(5)8-4(6)7/h2H,1H2
InChIKeyWLYYFNUXUKVGFK-UHFFFAOYSA-N
MW117.06 g/mol
LogP-0.09
Rot. Bonds2

About nitro prop-2-enoate

nitro prop-2-enoate (PubChem CID 22400648) has the molecular formula C3H3NO4 and a molecular weight of 117.06 g/mol. Its IUPAC name is nitro prop-2-enoate.

Molecular Properties

Compound Namenitro prop-2-enoate
PubChem CID22400648
Molecular FormulaC3H3NO4
Molecular Weight117.06 g/mol
Exact Mass117.01
IUPAC Namenitro prop-2-enoate
SMILESC=CC(=O)O[N+](=O)[O-]
InChIInChI=1S/C3H3NO4/c1-2-3(5)8-4(6)7/h2H,1H2
InChIKeyWLYYFNUXUKVGFK-UHFFFAOYSA-N
XLogP-0.09
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.06
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of nitro prop-2-enoate?
The IUPAC name of nitro prop-2-enoate (CID 22400648) is nitro prop-2-enoate.
What is the SMILES notation for nitro prop-2-enoate?
The canonical SMILES for nitro prop-2-enoate is C=CC(=O)O[N+](=O)[O-].
What is the InChIKey of nitro prop-2-enoate?
The InChIKey is WLYYFNUXUKVGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NO4/c1-2-3(5)8-4(6)7/h2H,1H2.
What are the key properties of nitro prop-2-enoate?
nitro prop-2-enoate has a molecular weight of 117.06 g/mol, XLogP of -0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitro prop-2-enoate is sourced from PubChem (CID 22400648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).