3-azido-2-ethylbutanoic acid

C6H11N3O2 — CID 151456809

IUPAC3-azido-2-ethylbutanoic acid
SMILESCCC(C(=O)O)C(C)N=[N+]=[N-]
InChIInChI=1S/C6H11N3O2/c1-3-5(6(10)11)4(2)8-9-7/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyPHPWENOWTGEKFE-UHFFFAOYSA-N
MW157.17 g/mol
LogP1.80
Rot. Bonds4

About 3-azido-2-ethylbutanoic acid

3-azido-2-ethylbutanoic acid (PubChem CID 151456809) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is 3-azido-2-ethylbutanoic acid.

Molecular Properties

Compound Name3-azido-2-ethylbutanoic acid
PubChem CID151456809
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name3-azido-2-ethylbutanoic acid
SMILESCCC(C(=O)O)C(C)N=[N+]=[N-]
InChIInChI=1S/C6H11N3O2/c1-3-5(6(10)11)4(2)8-9-7/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyPHPWENOWTGEKFE-UHFFFAOYSA-N
XLogP1.80
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azido-2-ethylbutanoic acid?
The IUPAC name of 3-azido-2-ethylbutanoic acid (CID 151456809) is 3-azido-2-ethylbutanoic acid.
What is the SMILES notation for 3-azido-2-ethylbutanoic acid?
The canonical SMILES for 3-azido-2-ethylbutanoic acid is CCC(C(=O)O)C(C)N=[N+]=[N-].
What is the InChIKey of 3-azido-2-ethylbutanoic acid?
The InChIKey is PHPWENOWTGEKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-3-5(6(10)11)4(2)8-9-7/h4-5H,3H2,1-2H3,(H,10,11).
What are the key properties of 3-azido-2-ethylbutanoic acid?
3-azido-2-ethylbutanoic acid has a molecular weight of 157.17 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-2-ethylbutanoic acid is sourced from PubChem (CID 151456809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).