3-nitroso-1,3-oxazinane-4-carboxylic acid;1,3-oxazinane-6-carboxylic acid

C10H17N3O7 — CID 87552669

IUPAC3-nitroso-1,3-oxazinane-4-carboxylic acid;1,3-oxazinane-6-carboxylic acid
SMILESO=C(O)C1CCNCO1.O=NN1COCCC1C(=O)O
InChIInChI=1S/C5H8N2O4.C5H9NO3/c8-5(9)4-1-2-11-3-7(4)6-10;7-5(8)4-1-2-6-3-9-4/h4H,1-3H2,(H,8,9);4,6H,1-3H2,(H,7,8)
InChIKeyXOGCDBVEIIQUGI-UHFFFAOYSA-N
MW291.26 g/mol
LogP-0.79
Rot. Bonds3

About 3-nitroso-1,3-oxazinane-4-carboxylic acid;1,3-oxazinane-6-carboxylic acid

3-nitroso-1,3-oxazinane-4-carboxylic acid;1,3-oxazinane-6-carboxylic acid (PubChem CID 87552669) has the molecular formula C10H17N3O7 and a molecular weight of 291.26 g/mol. Its IUPAC name is 3-nitroso-1,3-oxazinane-4-carboxylic acid;1,3-oxazinane-6-carboxylic acid.

Molecular Properties

Compound Name3-nitroso-1,3-oxazinane-4-carboxylic acid;1,3-oxazinane-6-carboxylic acid
PubChem CID87552669
Molecular FormulaC10H17N3O7
Molecular Weight291.26 g/mol
Exact Mass291.11
IUPAC Name3-nitroso-1,3-oxazinane-4-carboxylic acid;1,3-oxazinane-6-carboxylic acid
SMILESO=C(O)C1CCNCO1.O=NN1COCCC1C(=O)O
InChIInChI=1S/C5H8N2O4.C5H9NO3/c8-5(9)4-1-2-11-3-7(4)6-10;7-5(8)4-1-2-6-3-9-4/h4H,1-3H2,(H,8,9);4,6H,1-3H2,(H,7,8)
InChIKeyXOGCDBVEIIQUGI-UHFFFAOYSA-N
XLogP-0.79
TPSA137.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitroso-1,3-oxazinane-4-carboxylic acid;1,3-oxazinane-6-carboxylic acid?
The IUPAC name of 3-nitroso-1,3-oxazinane-4-carboxylic acid;1,3-oxazinane-6-carboxylic acid (CID 87552669) is 3-nitroso-1,3-oxazinane-4-carboxylic acid;1,3-oxazinane-6-carboxylic acid.
What is the SMILES notation for 3-nitroso-1,3-oxazinane-4-carboxylic acid;1,3-oxazinane-6-carboxylic acid?
The canonical SMILES for 3-nitroso-1,3-oxazinane-4-carboxylic acid;1,3-oxazinane-6-carboxylic acid is O=C(O)C1CCNCO1.O=NN1COCCC1C(=O)O.
What is the InChIKey of 3-nitroso-1,3-oxazinane-4-carboxylic acid;1,3-oxazinane-6-carboxylic acid?
The InChIKey is XOGCDBVEIIQUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O4.C5H9NO3/c8-5(9)4-1-2-11-3-7(4)6-10;7-5(8)4-1-2-6-3-9-4/h4H,1-3H2,(H,8,9);4,6H,1-3H2,(H,7,8).
What are the key properties of 3-nitroso-1,3-oxazinane-4-carboxylic acid;1,3-oxazinane-6-carboxylic acid?
3-nitroso-1,3-oxazinane-4-carboxylic acid;1,3-oxazinane-6-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of -0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitroso-1,3-oxazinane-4-carboxylic acid;1,3-oxazinane-6-carboxylic acid is sourced from PubChem (CID 87552669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).