CID 59967623

C8H12NO5 — CID 59967623

IUPAC—
SMILES[CH2]ON=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C8H12NO5/c1-4-13-7(10)6(9-12-3)8(11)14-5-2/h3-5H2,1-2H3
InChIKeyHECZBSSCXFUTOA-UHFFFAOYSA-N
MW202.19 g/mol
LogP0.28
Rot. Bonds5

About CID 59967623

CID 59967623 (PubChem CID 59967623) has the molecular formula C8H12NO5 and a molecular weight of 202.19 g/mol.

Molecular Properties

Compound NameCID 59967623
PubChem CID59967623
Molecular FormulaC8H12NO5
Molecular Weight202.19 g/mol
Exact Mass202.07
IUPAC Name—
SMILES[CH2]ON=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C8H12NO5/c1-4-13-7(10)6(9-12-3)8(11)14-5-2/h3-5H2,1-2H3
InChIKeyHECZBSSCXFUTOA-UHFFFAOYSA-N
XLogP0.28
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 CID 59967623?
The IUPAC name of CID 59967623 (CID 59967623) is not available.
What is the SMILES notation for CID 59967623?
The canonical SMILES for CID 59967623 is [CH2]ON=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of CID 59967623?
The InChIKey is HECZBSSCXFUTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12NO5/c1-4-13-7(10)6(9-12-3)8(11)14-5-2/h3-5H2,1-2H3.
What are the key properties of CID 59967623?
CID 59967623 has a molecular weight of 202.19 g/mol, XLogP of 0.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59967623 is sourced from PubChem (CID 59967623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).