2-propyliminopropanoic acid

C6H11NO2 — CID 91004291

IUPAC2-propyliminopropanoic acid
SMILESCCC/N=C(\C)C(=O)O
InChIInChI=1S/C6H11NO2/c1-3-4-7-5(2)6(8)9/h3-4H2,1-2H3,(H,8,9)/b7-5+
InChIKeyATOBSRKWFUUIAX-FNORWQNLSA-N
MW129.16 g/mol
LogP0.94
Rot. Bonds3

About 2-propyliminopropanoic acid

2-propyliminopropanoic acid (PubChem CID 91004291) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 2-propyliminopropanoic acid.

Molecular Properties

Compound Name2-propyliminopropanoic acid
PubChem CID91004291
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name2-propyliminopropanoic acid
SMILESCCC/N=C(\C)C(=O)O
InChIInChI=1S/C6H11NO2/c1-3-4-7-5(2)6(8)9/h3-4H2,1-2H3,(H,8,9)/b7-5+
InChIKeyATOBSRKWFUUIAX-FNORWQNLSA-N
XLogP0.94
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-propyliminopropanoic acid?
The IUPAC name of 2-propyliminopropanoic acid (CID 91004291) is 2-propyliminopropanoic acid.
What is the SMILES notation for 2-propyliminopropanoic acid?
The canonical SMILES for 2-propyliminopropanoic acid is CCC/N=C(\C)C(=O)O.
What is the InChIKey of 2-propyliminopropanoic acid?
The InChIKey is ATOBSRKWFUUIAX-FNORWQNLSA-N. The full InChI is InChI=1S/C6H11NO2/c1-3-4-7-5(2)6(8)9/h3-4H2,1-2H3,(H,8,9)/b7-5+.
What are the key properties of 2-propyliminopropanoic acid?
2-propyliminopropanoic acid has a molecular weight of 129.16 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyliminopropanoic acid is sourced from PubChem (CID 91004291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).