CID 66648485

C11H17NNa2O4 — CID 66648485

IUPAC—
SMILESC/C(C(=O)O)=C(\CN1CCCCC1)C(=O)O.[Na].[Na]
InChIInChI=1S/C11H17NO4.2Na/c1-8(10(13)14)9(11(15)16)7-12-5-3-2-4-6-12;;/h2-7H2,1H3,(H,13,14)(H,15,16);;/b9-8-;;
InChIKeyTTWBPMJFBJXQHH-ULDSSAIZSA-N
MW273.24 g/mol
LogP0.20
Rot. Bonds4

About CID 66648485

CID 66648485 (PubChem CID 66648485) has the molecular formula C11H17NNa2O4 and a molecular weight of 273.24 g/mol.

Molecular Properties

Compound NameCID 66648485
PubChem CID66648485
Molecular FormulaC11H17NNa2O4
Molecular Weight273.24 g/mol
Exact Mass273.10
IUPAC Name—
SMILESC/C(C(=O)O)=C(\CN1CCCCC1)C(=O)O.[Na].[Na]
InChIInChI=1S/C11H17NO4.2Na/c1-8(10(13)14)9(11(15)16)7-12-5-3-2-4-6-12;;/h2-7H2,1H3,(H,13,14)(H,15,16);;/b9-8-;;
InChIKeyTTWBPMJFBJXQHH-ULDSSAIZSA-N
XLogP0.20
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 66648485?
The IUPAC name of CID 66648485 (CID 66648485) is not available.
What is the SMILES notation for CID 66648485?
The canonical SMILES for CID 66648485 is C/C(C(=O)O)=C(\CN1CCCCC1)C(=O)O.[Na].[Na].
What is the InChIKey of CID 66648485?
The InChIKey is TTWBPMJFBJXQHH-ULDSSAIZSA-N. The full InChI is InChI=1S/C11H17NO4.2Na/c1-8(10(13)14)9(11(15)16)7-12-5-3-2-4-6-12;;/h2-7H2,1H3,(H,13,14)(H,15,16);;/b9-8-;;.
What are the key properties of CID 66648485?
CID 66648485 has a molecular weight of 273.24 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66648485 is sourced from PubChem (CID 66648485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).