CID 172716670

C5H9NNaO2 — CID 172716670

IUPAC—
SMILESCOC(CC#N)OC.[Na]
InChIInChI=1S/C5H9NO2.Na/c1-7-5(8-2)3-4-6;/h5H,3H2,1-2H3;
InChIKeyFYJZWOFQXXCLAX-UHFFFAOYSA-N
MW138.12 g/mol
LogP0.14
Rot. Bonds3

About CID 172716670

CID 172716670 (PubChem CID 172716670) has the molecular formula C5H9NNaO2 and a molecular weight of 138.12 g/mol.

Molecular Properties

Compound NameCID 172716670
PubChem CID172716670
Molecular FormulaC5H9NNaO2
Molecular Weight138.12 g/mol
Exact Mass138.05
IUPAC Name—
SMILESCOC(CC#N)OC.[Na]
InChIInChI=1S/C5H9NO2.Na/c1-7-5(8-2)3-4-6;/h5H,3H2,1-2H3;
InChIKeyFYJZWOFQXXCLAX-UHFFFAOYSA-N
XLogP0.14
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172716670?
The IUPAC name of CID 172716670 (CID 172716670) is not available.
What is the SMILES notation for CID 172716670?
The canonical SMILES for CID 172716670 is COC(CC#N)OC.[Na].
What is the InChIKey of CID 172716670?
The InChIKey is FYJZWOFQXXCLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2.Na/c1-7-5(8-2)3-4-6;/h5H,3H2,1-2H3;.
What are the key properties of CID 172716670?
CID 172716670 has a molecular weight of 138.12 g/mol, XLogP of 0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172716670 is sourced from PubChem (CID 172716670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).