2-(butylazaniumyl)acetate

C6H12NO2- — CID 20738922

IUPAC2-(butylazaniumyl)acetate
SMILES[CH2-]CCC[NH2+]CC(=O)[O-]
InChIInChI=1S/C6H12NO2/c1-2-3-4-7-5-6(8)9/h7H,1-5H2,(H,8,9)/q-1
InChIKeySSKRROKGJPWZKL-UHFFFAOYSA-N
MW130.17 g/mol
LogP-2.09
Rot. Bonds5

About 2-(butylazaniumyl)acetate

2-(butylazaniumyl)acetate (PubChem CID 20738922) has the molecular formula C6H12NO2- and a molecular weight of 130.17 g/mol. Its IUPAC name is 2-(butylazaniumyl)acetate.

Molecular Properties

Compound Name2-(butylazaniumyl)acetate
PubChem CID20738922
Molecular FormulaC6H12NO2-
Molecular Weight130.17 g/mol
Exact Mass130.09
IUPAC Name2-(butylazaniumyl)acetate
SMILES[CH2-]CCC[NH2+]CC(=O)[O-]
InChIInChI=1S/C6H12NO2/c1-2-3-4-7-5-6(8)9/h7H,1-5H2,(H,8,9)/q-1
InChIKeySSKRROKGJPWZKL-UHFFFAOYSA-N
XLogP-2.09
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 5-2.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

CID 10261121
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CID 90201
CID 90201
CID 414247
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CID 24186928
CID 24186928
CID 25201674
CID 25201674
CID 10909707
CID 10909707
CID 3250245
CID 3250245
CID 42811
CID 42811
CID 151209
CID 151209
CID 413376
CID 413376
CID 414243
CID 414243

Frequently Asked Questions

What is the IUPAC name of 2-(butylazaniumyl)acetate?
The IUPAC name of 2-(butylazaniumyl)acetate (CID 20738922) is 2-(butylazaniumyl)acetate.
What is the SMILES notation for 2-(butylazaniumyl)acetate?
The canonical SMILES for 2-(butylazaniumyl)acetate is [CH2-]CCC[NH2+]CC(=O)[O-].
What is the InChIKey of 2-(butylazaniumyl)acetate?
The InChIKey is SSKRROKGJPWZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NO2/c1-2-3-4-7-5-6(8)9/h7H,1-5H2,(H,8,9)/q-1.
What are the key properties of 2-(butylazaniumyl)acetate?
2-(butylazaniumyl)acetate has a molecular weight of 130.17 g/mol, XLogP of -2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylazaniumyl)acetate is sourced from PubChem (CID 20738922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).