CID 131885766

C12H13NNaO2 — CID 131885766

IUPAC—
SMILESCC1=Nc2ccc(C(=O)O)cc2C1(C)C.[Na]
InChIInChI=1S/C12H13NO2.Na/c1-7-12(2,3)9-6-8(11(14)15)4-5-10(9)13-7;/h4-6H,1-3H3,(H,14,15);
InChIKeyZLDARWMBSRBCJX-UHFFFAOYSA-N
MW226.23 g/mol
LogP2.39
Rot. Bonds1

About CID 131885766

CID 131885766 (PubChem CID 131885766) has the molecular formula C12H13NNaO2 and a molecular weight of 226.23 g/mol.

Molecular Properties

Compound NameCID 131885766
PubChem CID131885766
Molecular FormulaC12H13NNaO2
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name—
SMILESCC1=Nc2ccc(C(=O)O)cc2C1(C)C.[Na]
InChIInChI=1S/C12H13NO2.Na/c1-7-12(2,3)9-6-8(11(14)15)4-5-10(9)13-7;/h4-6H,1-3H3,(H,14,15);
InChIKeyZLDARWMBSRBCJX-UHFFFAOYSA-N
XLogP2.39
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 131885766?
The IUPAC name of CID 131885766 (CID 131885766) is not available.
What is the SMILES notation for CID 131885766?
The canonical SMILES for CID 131885766 is CC1=Nc2ccc(C(=O)O)cc2C1(C)C.[Na].
What is the InChIKey of CID 131885766?
The InChIKey is ZLDARWMBSRBCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2.Na/c1-7-12(2,3)9-6-8(11(14)15)4-5-10(9)13-7;/h4-6H,1-3H3,(H,14,15);.
What are the key properties of CID 131885766?
CID 131885766 has a molecular weight of 226.23 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131885766 is sourced from PubChem (CID 131885766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).