CID 20843414

C10H9NaO3- — CID 20843414

IUPAC—
SMILESCC(=C/C(=O)[O-])/C=C/c1ccco1.[Na]
InChIInChI=1S/C10H10O3.Na/c1-8(7-10(11)12)4-5-9-3-2-6-13-9;/h2-7H,1H3,(H,11,12);/p-1/b5-4+,8-7-;
InChIKeyHBMFKTYFGDDAAI-RSYKRASPSA-M
MW200.17 g/mol
LogP0.61
Rot. Bonds3

About CID 20843414

CID 20843414 (PubChem CID 20843414) has the molecular formula C10H9NaO3- and a molecular weight of 200.17 g/mol.

Molecular Properties

Compound NameCID 20843414
PubChem CID20843414
Molecular FormulaC10H9NaO3-
Molecular Weight200.17 g/mol
Exact Mass200.05
IUPAC Name—
SMILESCC(=C/C(=O)[O-])/C=C/c1ccco1.[Na]
InChIInChI=1S/C10H10O3.Na/c1-8(7-10(11)12)4-5-9-3-2-6-13-9;/h2-7H,1H3,(H,11,12);/p-1/b5-4+,8-7-;
InChIKeyHBMFKTYFGDDAAI-RSYKRASPSA-M
XLogP0.61
TPSA53.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.17
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 20843414?
The IUPAC name of CID 20843414 (CID 20843414) is not available.
What is the SMILES notation for CID 20843414?
The canonical SMILES for CID 20843414 is CC(=C/C(=O)[O-])/C=C/c1ccco1.[Na].
What is the InChIKey of CID 20843414?
The InChIKey is HBMFKTYFGDDAAI-RSYKRASPSA-M. The full InChI is InChI=1S/C10H10O3.Na/c1-8(7-10(11)12)4-5-9-3-2-6-13-9;/h2-7H,1H3,(H,11,12);/p-1/b5-4+,8-7-;.
What are the key properties of CID 20843414?
CID 20843414 has a molecular weight of 200.17 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20843414 is sourced from PubChem (CID 20843414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).