3-imino-2,2-dimethylbutanoic acid

C6H11NO2 — CID 149183871

IUPAC3-imino-2,2-dimethylbutanoic acid
SMILES[H]/N=C(\C)C(C)(C)C(=O)O
InChIInChI=1S/C6H11NO2/c1-4(7)6(2,3)5(8)9/h7H,1-3H3,(H,8,9)/b7-4+
InChIKeyXBMMKQOUYFCVAH-QPJJXVBHSA-N
MW129.16 g/mol
LogP1.14
Rot. Bonds2

About 3-imino-2,2-dimethylbutanoic acid

3-imino-2,2-dimethylbutanoic acid (PubChem CID 149183871) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 3-imino-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name3-imino-2,2-dimethylbutanoic acid
PubChem CID149183871
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name3-imino-2,2-dimethylbutanoic acid
SMILES[H]/N=C(\C)C(C)(C)C(=O)O
InChIInChI=1S/C6H11NO2/c1-4(7)6(2,3)5(8)9/h7H,1-3H3,(H,8,9)/b7-4+
InChIKeyXBMMKQOUYFCVAH-QPJJXVBHSA-N
XLogP1.14
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
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 3-imino-2,2-dimethylbutanoic acid?
The IUPAC name of 3-imino-2,2-dimethylbutanoic acid (CID 149183871) is 3-imino-2,2-dimethylbutanoic acid.
What is the SMILES notation for 3-imino-2,2-dimethylbutanoic acid?
The canonical SMILES for 3-imino-2,2-dimethylbutanoic acid is [H]/N=C(\C)C(C)(C)C(=O)O.
What is the InChIKey of 3-imino-2,2-dimethylbutanoic acid?
The InChIKey is XBMMKQOUYFCVAH-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H11NO2/c1-4(7)6(2,3)5(8)9/h7H,1-3H3,(H,8,9)/b7-4+.
What are the key properties of 3-imino-2,2-dimethylbutanoic acid?
3-imino-2,2-dimethylbutanoic acid has a molecular weight of 129.16 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2,2-dimethylbutanoic acid is sourced from PubChem (CID 149183871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).