2-iminobutanoate

C4H6NO2- — CID 19796801

IUPAC2-iminobutanoate
SMILES[H]/N=C(\CC)C(=O)[O-]
InChIInChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7)/p-1/b5-3+
InChIKeyWRBRCYPPGUCRHW-HWKANZROSA-M
MW100.10 g/mol
LogP-0.83
Rot. Bonds2

About 2-iminobutanoate

2-iminobutanoate (PubChem CID 19796801) has the molecular formula C4H6NO2- and a molecular weight of 100.10 g/mol. Its IUPAC name is 2-iminobutanoate.

Molecular Properties

Compound Name2-iminobutanoate
PubChem CID19796801
Molecular FormulaC4H6NO2-
Molecular Weight100.10 g/mol
Exact Mass100.04
IUPAC Name2-iminobutanoate
SMILES[H]/N=C(\CC)C(=O)[O-]
InChIInChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7)/p-1/b5-3+
InChIKeyWRBRCYPPGUCRHW-HWKANZROSA-M
XLogP-0.83
TPSA63.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.10
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iminobutanoate?
The IUPAC name of 2-iminobutanoate (CID 19796801) is 2-iminobutanoate.
What is the SMILES notation for 2-iminobutanoate?
The canonical SMILES for 2-iminobutanoate is [H]/N=C(\CC)C(=O)[O-].
What is the InChIKey of 2-iminobutanoate?
The InChIKey is WRBRCYPPGUCRHW-HWKANZROSA-M. The full InChI is InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7)/p-1/b5-3+.
What are the key properties of 2-iminobutanoate?
2-iminobutanoate has a molecular weight of 100.10 g/mol, XLogP of -0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iminobutanoate is sourced from PubChem (CID 19796801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).