CID 159091938

C9H8NaO2 — CID 159091938

IUPAC—
SMILESC=C(C(=O)O)c1ccccc1.[Na]
InChIInChI=1S/C9H8O2.Na/c1-7(9(10)11)8-5-3-2-4-6-8;/h2-6H,1H2,(H,10,11);
InChIKeyKCEFOELWIIZNKH-UHFFFAOYSA-N
MW171.15 g/mol
LogP1.40
Rot. Bonds2

About CID 159091938

CID 159091938 (PubChem CID 159091938) has the molecular formula C9H8NaO2 and a molecular weight of 171.15 g/mol.

Molecular Properties

Compound NameCID 159091938
PubChem CID159091938
Molecular FormulaC9H8NaO2
Molecular Weight171.15 g/mol
Exact Mass171.04
IUPAC Name—
SMILESC=C(C(=O)O)c1ccccc1.[Na]
InChIInChI=1S/C9H8O2.Na/c1-7(9(10)11)8-5-3-2-4-6-8;/h2-6H,1H2,(H,10,11);
InChIKeyKCEFOELWIIZNKH-UHFFFAOYSA-N
XLogP1.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 159091938?
The IUPAC name of CID 159091938 (CID 159091938) is not available.
What is the SMILES notation for CID 159091938?
The canonical SMILES for CID 159091938 is C=C(C(=O)O)c1ccccc1.[Na].
What is the InChIKey of CID 159091938?
The InChIKey is KCEFOELWIIZNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.Na/c1-7(9(10)11)8-5-3-2-4-6-8;/h2-6H,1H2,(H,10,11);.
What are the key properties of CID 159091938?
CID 159091938 has a molecular weight of 171.15 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159091938 is sourced from PubChem (CID 159091938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).