[(3-azido-1-ethoxy-1-oxopropan-2-ylidene)amino]carbamic acid

C6H9N5O4 — CID 126683785

IUPAC[(3-azido-1-ethoxy-1-oxopropan-2-ylidene)amino]carbamic acid
SMILESCCOC(=O)C(CN=[N+]=[N-])=NNC(=O)O
InChIInChI=1S/C6H9N5O4/c1-2-15-5(12)4(3-8-11-7)9-10-6(13)14/h10H,2-3H2,1H3,(H,13,14)
InChIKeyCJAINSIJSGWXIX-UHFFFAOYSA-N
MW215.17 g/mol
LogP0.48
Rot. Bonds5

About [(3-azido-1-ethoxy-1-oxopropan-2-ylidene)amino]carbamic acid

[(3-azido-1-ethoxy-1-oxopropan-2-ylidene)amino]carbamic acid (PubChem CID 126683785) has the molecular formula C6H9N5O4 and a molecular weight of 215.17 g/mol. Its IUPAC name is [(3-azido-1-ethoxy-1-oxopropan-2-ylidene)amino]carbamic acid.

Molecular Properties

Compound Name[(3-azido-1-ethoxy-1-oxopropan-2-ylidene)amino]carbamic acid
PubChem CID126683785
Molecular FormulaC6H9N5O4
Molecular Weight215.17 g/mol
Exact Mass215.07
IUPAC Name[(3-azido-1-ethoxy-1-oxopropan-2-ylidene)amino]carbamic acid
SMILESCCOC(=O)C(CN=[N+]=[N-])=NNC(=O)O
InChIInChI=1S/C6H9N5O4/c1-2-15-5(12)4(3-8-11-7)9-10-6(13)14/h10H,2-3H2,1H3,(H,13,14)
InChIKeyCJAINSIJSGWXIX-UHFFFAOYSA-N
XLogP0.48
TPSA136.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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ethyl 3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]propanoate
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ethyl 4-azido-3-hydroxybutanoate
CID 14685344
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CID 10888398

Frequently Asked Questions

What is the IUPAC name of [(3-azido-1-ethoxy-1-oxopropan-2-ylidene)amino]carbamic acid?
The IUPAC name of [(3-azido-1-ethoxy-1-oxopropan-2-ylidene)amino]carbamic acid (CID 126683785) is [(3-azido-1-ethoxy-1-oxopropan-2-ylidene)amino]carbamic acid.
What is the SMILES notation for [(3-azido-1-ethoxy-1-oxopropan-2-ylidene)amino]carbamic acid?
The canonical SMILES for [(3-azido-1-ethoxy-1-oxopropan-2-ylidene)amino]carbamic acid is CCOC(=O)C(CN=[N+]=[N-])=NNC(=O)O.
What is the InChIKey of [(3-azido-1-ethoxy-1-oxopropan-2-ylidene)amino]carbamic acid?
The InChIKey is CJAINSIJSGWXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5O4/c1-2-15-5(12)4(3-8-11-7)9-10-6(13)14/h10H,2-3H2,1H3,(H,13,14).
What are the key properties of [(3-azido-1-ethoxy-1-oxopropan-2-ylidene)amino]carbamic acid?
[(3-azido-1-ethoxy-1-oxopropan-2-ylidene)amino]carbamic acid has a molecular weight of 215.17 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-azido-1-ethoxy-1-oxopropan-2-ylidene)amino]carbamic acid is sourced from PubChem (CID 126683785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).