CID 67027344

C12H18N2NaO3 — CID 67027344

IUPAC—
SMILESCCC1C(=O)NC(=O)N(C2CCCCC2)C1=O.[Na]
InChIInChI=1S/C12H18N2O3.Na/c1-2-9-10(15)13-12(17)14(11(9)16)8-6-4-3-5-7-8;/h8-9H,2-7H2,1H3,(H,13,15,17);
InChIKeyTYEKPVZPLDPDJJ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.04
Rot. Bonds2

About CID 67027344

CID 67027344 (PubChem CID 67027344) has the molecular formula C12H18N2NaO3 and a molecular weight of 261.28 g/mol.

Molecular Properties

Compound NameCID 67027344
PubChem CID67027344
Molecular FormulaC12H18N2NaO3
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name—
SMILESCCC1C(=O)NC(=O)N(C2CCCCC2)C1=O.[Na]
InChIInChI=1S/C12H18N2O3.Na/c1-2-9-10(15)13-12(17)14(11(9)16)8-6-4-3-5-7-8;/h8-9H,2-7H2,1H3,(H,13,15,17);
InChIKeyTYEKPVZPLDPDJJ-UHFFFAOYSA-N
XLogP1.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
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 67027344?
The IUPAC name of CID 67027344 (CID 67027344) is not available.
What is the SMILES notation for CID 67027344?
The canonical SMILES for CID 67027344 is CCC1C(=O)NC(=O)N(C2CCCCC2)C1=O.[Na].
What is the InChIKey of CID 67027344?
The InChIKey is TYEKPVZPLDPDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3.Na/c1-2-9-10(15)13-12(17)14(11(9)16)8-6-4-3-5-7-8;/h8-9H,2-7H2,1H3,(H,13,15,17);.
What are the key properties of CID 67027344?
CID 67027344 has a molecular weight of 261.28 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67027344 is sourced from PubChem (CID 67027344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).