2-nitrobut-2-enoate

C4H4NO4- — CID 131746597

IUPAC2-nitrobut-2-enoate
SMILESCC=C(C(=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H5NO4/c1-2-3(4(6)7)5(8)9/h2H,1H3,(H,6,7)/p-1
InChIKeyWTERXQXUTRDDKY-UHFFFAOYSA-M
MW130.08 g/mol
LogP-1.08
Rot. Bonds2

About 2-nitrobut-2-enoate

2-nitrobut-2-enoate (PubChem CID 131746597) has the molecular formula C4H4NO4- and a molecular weight of 130.08 g/mol. Its IUPAC name is 2-nitrobut-2-enoate.

Molecular Properties

Compound Name2-nitrobut-2-enoate
PubChem CID131746597
Molecular FormulaC4H4NO4-
Molecular Weight130.08 g/mol
Exact Mass130.01
IUPAC Name2-nitrobut-2-enoate
SMILESCC=C(C(=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H5NO4/c1-2-3(4(6)7)5(8)9/h2H,1H3,(H,6,7)/p-1
InChIKeyWTERXQXUTRDDKY-UHFFFAOYSA-M
XLogP-1.08
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.08
LogP ≤ 5-1.08
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 2-nitrobut-2-enoate?
The IUPAC name of 2-nitrobut-2-enoate (CID 131746597) is 2-nitrobut-2-enoate.
What is the SMILES notation for 2-nitrobut-2-enoate?
The canonical SMILES for 2-nitrobut-2-enoate is CC=C(C(=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-nitrobut-2-enoate?
The InChIKey is WTERXQXUTRDDKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5NO4/c1-2-3(4(6)7)5(8)9/h2H,1H3,(H,6,7)/p-1.
What are the key properties of 2-nitrobut-2-enoate?
2-nitrobut-2-enoate has a molecular weight of 130.08 g/mol, XLogP of -1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrobut-2-enoate is sourced from PubChem (CID 131746597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).