4-imino-2,2-dimethylbutanoic acid

C6H11NO2 — CID 174659797

IUPAC4-imino-2,2-dimethylbutanoic acid
SMILES[H]/N=C/CC(C)(C)C(=O)O
InChIInChI=1S/C6H11NO2/c1-6(2,3-4-7)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/b7-4+
InChIKeyKJFUYJCJXFPEDF-QPJJXVBHSA-N
MW129.16 g/mol
LogP1.14
Rot. Bonds3

About 4-imino-2,2-dimethylbutanoic acid

4-imino-2,2-dimethylbutanoic acid (PubChem CID 174659797) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 4-imino-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-imino-2,2-dimethylbutanoic acid
PubChem CID174659797
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name4-imino-2,2-dimethylbutanoic acid
SMILES[H]/N=C/CC(C)(C)C(=O)O
InChIInChI=1S/C6H11NO2/c1-6(2,3-4-7)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/b7-4+
InChIKeyKJFUYJCJXFPEDF-QPJJXVBHSA-N
XLogP1.14
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 51.14
H-Bond Donors ≤ 52
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 4-imino-2,2-dimethylbutanoic acid?
The IUPAC name of 4-imino-2,2-dimethylbutanoic acid (CID 174659797) is 4-imino-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-imino-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-imino-2,2-dimethylbutanoic acid is [H]/N=C/CC(C)(C)C(=O)O.
What is the InChIKey of 4-imino-2,2-dimethylbutanoic acid?
The InChIKey is KJFUYJCJXFPEDF-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H11NO2/c1-6(2,3-4-7)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/b7-4+.
What are the key properties of 4-imino-2,2-dimethylbutanoic acid?
4-imino-2,2-dimethylbutanoic acid has a molecular weight of 129.16 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-2,2-dimethylbutanoic acid is sourced from PubChem (CID 174659797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).