CID 162327272

C6H9NNaO3 — CID 162327272

IUPAC—
SMILESCC1(C(=O)O)CCC=[N+]1[O-].[Na]
InChIInChI=1S/C6H9NO3.Na/c1-6(5(8)9)3-2-4-7(6)10;/h4H,2-3H2,1H3,(H,8,9);
InChIKeySTNKQETUZFOPDV-UHFFFAOYSA-N
MW166.13 g/mol
LogP-0.18
Rot. Bonds1

About CID 162327272

CID 162327272 (PubChem CID 162327272) has the molecular formula C6H9NNaO3 and a molecular weight of 166.13 g/mol.

Molecular Properties

Compound NameCID 162327272
PubChem CID162327272
Molecular FormulaC6H9NNaO3
Molecular Weight166.13 g/mol
Exact Mass166.05
IUPAC Name—
SMILESCC1(C(=O)O)CCC=[N+]1[O-].[Na]
InChIInChI=1S/C6H9NO3.Na/c1-6(5(8)9)3-2-4-7(6)10;/h4H,2-3H2,1H3,(H,8,9);
InChIKeySTNKQETUZFOPDV-UHFFFAOYSA-N
XLogP-0.18
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162327272?
The IUPAC name of CID 162327272 (CID 162327272) is not available.
What is the SMILES notation for CID 162327272?
The canonical SMILES for CID 162327272 is CC1(C(=O)O)CCC=[N+]1[O-].[Na].
What is the InChIKey of CID 162327272?
The InChIKey is STNKQETUZFOPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3.Na/c1-6(5(8)9)3-2-4-7(6)10;/h4H,2-3H2,1H3,(H,8,9);.
What are the key properties of CID 162327272?
CID 162327272 has a molecular weight of 166.13 g/mol, XLogP of -0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162327272 is sourced from PubChem (CID 162327272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).