CID 66970234

C8H12CaN2O3 — CID 66970234

IUPAC—
SMILESCCCCC1C(=O)NC(=O)NC1=O.[Ca]
InChIInChI=1S/C8H12N2O3.Ca/c1-2-3-4-5-6(11)9-8(13)10-7(5)12;/h5H,2-4H2,1H3,(H2,9,10,11,12,13);
InChIKeyBPPYGXJAJCFUGF-UHFFFAOYSA-N
MW224.27 g/mol
LogP-0.22
Rot. Bonds3

About CID 66970234

CID 66970234 (PubChem CID 66970234) has the molecular formula C8H12CaN2O3 and a molecular weight of 224.27 g/mol.

Molecular Properties

Compound NameCID 66970234
PubChem CID66970234
Molecular FormulaC8H12CaN2O3
Molecular Weight224.27 g/mol
Exact Mass224.05
IUPAC Name—
SMILESCCCCC1C(=O)NC(=O)NC1=O.[Ca]
InChIInChI=1S/C8H12N2O3.Ca/c1-2-3-4-5-6(11)9-8(13)10-7(5)12;/h5H,2-4H2,1H3,(H2,9,10,11,12,13);
InChIKeyBPPYGXJAJCFUGF-UHFFFAOYSA-N
XLogP-0.22
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 66970234?
The IUPAC name of CID 66970234 (CID 66970234) is not available.
What is the SMILES notation for CID 66970234?
The canonical SMILES for CID 66970234 is CCCCC1C(=O)NC(=O)NC1=O.[Ca].
What is the InChIKey of CID 66970234?
The InChIKey is BPPYGXJAJCFUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3.Ca/c1-2-3-4-5-6(11)9-8(13)10-7(5)12;/h5H,2-4H2,1H3,(H2,9,10,11,12,13);.
What are the key properties of CID 66970234?
CID 66970234 has a molecular weight of 224.27 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66970234 is sourced from PubChem (CID 66970234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).