(deuterioboranylideneamino) 2-azidoacetate

C2H3BN4O2 — CID 58372950

IUPAC(deuterioboranylideneamino) 2-azidoacetate
SMILES[2H]/B=N/OC(=O)CN=[N+]=[N-]
InChIInChI=1S/C2H3BN4O2/c3-6-9-2(8)1-5-7-4/h3H,1H2/i3D
InChIKeyRVEUVEBJWHAOTL-WFVSFCRTSA-N
MW126.89 g/mol
LogP-0.16
Rot. Bonds3

About (deuterioboranylideneamino) 2-azidoacetate

(deuterioboranylideneamino) 2-azidoacetate (PubChem CID 58372950) has the molecular formula C2H3BN4O2 and a molecular weight of 126.89 g/mol. Its IUPAC name is (deuterioboranylideneamino) 2-azidoacetate.

Molecular Properties

Compound Name(deuterioboranylideneamino) 2-azidoacetate
PubChem CID58372950
Molecular FormulaC2H3BN4O2
Molecular Weight126.89 g/mol
Exact Mass127.04
IUPAC Name(deuterioboranylideneamino) 2-azidoacetate
SMILES[2H]/B=N/OC(=O)CN=[N+]=[N-]
InChIInChI=1S/C2H3BN4O2/c3-6-9-2(8)1-5-7-4/h3H,1H2/i3D
InChIKeyRVEUVEBJWHAOTL-WFVSFCRTSA-N
XLogP-0.16
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.89
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (deuterioboranylideneamino) 2-azidoacetate?
The IUPAC name of (deuterioboranylideneamino) 2-azidoacetate (CID 58372950) is (deuterioboranylideneamino) 2-azidoacetate.
What is the SMILES notation for (deuterioboranylideneamino) 2-azidoacetate?
The canonical SMILES for (deuterioboranylideneamino) 2-azidoacetate is [2H]/B=N/OC(=O)CN=[N+]=[N-].
What is the InChIKey of (deuterioboranylideneamino) 2-azidoacetate?
The InChIKey is RVEUVEBJWHAOTL-WFVSFCRTSA-N. The full InChI is InChI=1S/C2H3BN4O2/c3-6-9-2(8)1-5-7-4/h3H,1H2/i3D.
What are the key properties of (deuterioboranylideneamino) 2-azidoacetate?
(deuterioboranylideneamino) 2-azidoacetate has a molecular weight of 126.89 g/mol, XLogP of -0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (deuterioboranylideneamino) 2-azidoacetate is sourced from PubChem (CID 58372950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).