2-iminoazaniumylidene-3,3-dimethylbutanoate

C6H10N2O2 — CID 87123553

IUPAC2-iminoazaniumylidene-3,3-dimethylbutanoate
SMILESCC(C)(C)C(=[N+]=N)C(=O)[O-]
InChIInChI=1S/C6H10N2O2/c1-6(2,3)4(8-7)5(9)10/h7H,1-3H3
InChIKeySGGOJGVEUODQDN-UHFFFAOYSA-N
MW142.16 g/mol
LogP-0.54
Rot. Bonds1

About 2-iminoazaniumylidene-3,3-dimethylbutanoate

2-iminoazaniumylidene-3,3-dimethylbutanoate (PubChem CID 87123553) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is 2-iminoazaniumylidene-3,3-dimethylbutanoate.

Molecular Properties

Compound Name2-iminoazaniumylidene-3,3-dimethylbutanoate
PubChem CID87123553
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Name2-iminoazaniumylidene-3,3-dimethylbutanoate
SMILESCC(C)(C)C(=[N+]=N)C(=O)[O-]
InChIInChI=1S/C6H10N2O2/c1-6(2,3)4(8-7)5(9)10/h7H,1-3H3
InChIKeySGGOJGVEUODQDN-UHFFFAOYSA-N
XLogP-0.54
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iminoazaniumylidene-3,3-dimethylbutanoate?
The IUPAC name of 2-iminoazaniumylidene-3,3-dimethylbutanoate (CID 87123553) is 2-iminoazaniumylidene-3,3-dimethylbutanoate.
What is the SMILES notation for 2-iminoazaniumylidene-3,3-dimethylbutanoate?
The canonical SMILES for 2-iminoazaniumylidene-3,3-dimethylbutanoate is CC(C)(C)C(=[N+]=N)C(=O)[O-].
What is the InChIKey of 2-iminoazaniumylidene-3,3-dimethylbutanoate?
The InChIKey is SGGOJGVEUODQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2/c1-6(2,3)4(8-7)5(9)10/h7H,1-3H3.
What are the key properties of 2-iminoazaniumylidene-3,3-dimethylbutanoate?
2-iminoazaniumylidene-3,3-dimethylbutanoate has a molecular weight of 142.16 g/mol, XLogP of -0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iminoazaniumylidene-3,3-dimethylbutanoate is sourced from PubChem (CID 87123553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).