3-imino-4-methoxy-2-methylidenebutanoic acid

C6H9NO3 — CID 155281038

IUPAC3-imino-4-methoxy-2-methylidenebutanoic acid
SMILES[H]/N=C(\COC)C(=C)C(=O)O
InChIInChI=1S/C6H9NO3/c1-4(6(8)9)5(7)3-10-2/h7H,1,3H2,2H3,(H,8,9)/b7-5+
InChIKeyDRXMMBQASFSMNY-FNORWQNLSA-N
MW143.14 g/mol
LogP0.29
Rot. Bonds4

About 3-imino-4-methoxy-2-methylidenebutanoic acid

3-imino-4-methoxy-2-methylidenebutanoic acid (PubChem CID 155281038) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 3-imino-4-methoxy-2-methylidenebutanoic acid.

Molecular Properties

Compound Name3-imino-4-methoxy-2-methylidenebutanoic acid
PubChem CID155281038
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name3-imino-4-methoxy-2-methylidenebutanoic acid
SMILES[H]/N=C(\COC)C(=C)C(=O)O
InChIInChI=1S/C6H9NO3/c1-4(6(8)9)5(7)3-10-2/h7H,1,3H2,2H3,(H,8,9)/b7-5+
InChIKeyDRXMMBQASFSMNY-FNORWQNLSA-N
XLogP0.29
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-4-methoxy-2-methylidenebutanoic acid?
The IUPAC name of 3-imino-4-methoxy-2-methylidenebutanoic acid (CID 155281038) is 3-imino-4-methoxy-2-methylidenebutanoic acid.
What is the SMILES notation for 3-imino-4-methoxy-2-methylidenebutanoic acid?
The canonical SMILES for 3-imino-4-methoxy-2-methylidenebutanoic acid is [H]/N=C(\COC)C(=C)C(=O)O.
What is the InChIKey of 3-imino-4-methoxy-2-methylidenebutanoic acid?
The InChIKey is DRXMMBQASFSMNY-FNORWQNLSA-N. The full InChI is InChI=1S/C6H9NO3/c1-4(6(8)9)5(7)3-10-2/h7H,1,3H2,2H3,(H,8,9)/b7-5+.
What are the key properties of 3-imino-4-methoxy-2-methylidenebutanoic acid?
3-imino-4-methoxy-2-methylidenebutanoic acid has a molecular weight of 143.14 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-4-methoxy-2-methylidenebutanoic acid is sourced from PubChem (CID 155281038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).