2-methyl-3-propyliminopropanoic acid

C7H13NO2 — CID 54224609

IUPAC2-methyl-3-propyliminopropanoic acid
SMILESCCC/N=C/C(C)C(=O)O
InChIInChI=1S/C7H13NO2/c1-3-4-8-5-6(2)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)/b8-5+
InChIKeyQEZFQDMYQPIDCM-VMPITWQZSA-N
MW143.19 g/mol
LogP1.19
Rot. Bonds4

About 2-methyl-3-propyliminopropanoic acid

2-methyl-3-propyliminopropanoic acid (PubChem CID 54224609) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 2-methyl-3-propyliminopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-propyliminopropanoic acid
PubChem CID54224609
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name2-methyl-3-propyliminopropanoic acid
SMILESCCC/N=C/C(C)C(=O)O
InChIInChI=1S/C7H13NO2/c1-3-4-8-5-6(2)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)/b8-5+
InChIKeyQEZFQDMYQPIDCM-VMPITWQZSA-N
XLogP1.19
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.19
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-methyl-3-propyliminopropanoic acid?
The IUPAC name of 2-methyl-3-propyliminopropanoic acid (CID 54224609) is 2-methyl-3-propyliminopropanoic acid.
What is the SMILES notation for 2-methyl-3-propyliminopropanoic acid?
The canonical SMILES for 2-methyl-3-propyliminopropanoic acid is CCC/N=C/C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-propyliminopropanoic acid?
The InChIKey is QEZFQDMYQPIDCM-VMPITWQZSA-N. The full InChI is InChI=1S/C7H13NO2/c1-3-4-8-5-6(2)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)/b8-5+.
What are the key properties of 2-methyl-3-propyliminopropanoic acid?
2-methyl-3-propyliminopropanoic acid has a molecular weight of 143.19 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-propyliminopropanoic acid is sourced from PubChem (CID 54224609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).