CID 59253499

C11H11O4W- — CID 59253499

IUPAC—
SMILESCc1ccc(OC(=O)OCC2[CH-]O2)cc1.[W]
InChIInChI=1S/C11H11O4.W/c1-8-2-4-9(5-3-8)15-11(12)14-7-10-6-13-10;/h2-6,10H,7H2,1H3;/q-1;
InChIKeyZRPMFMGRSWHHPZ-UHFFFAOYSA-N
MW391.05 g/mol
LogP2.07
Rot. Bonds3

About CID 59253499

CID 59253499 (PubChem CID 59253499) has the molecular formula C11H11O4W- and a molecular weight of 391.05 g/mol.

Molecular Properties

Compound NameCID 59253499
PubChem CID59253499
Molecular FormulaC11H11O4W-
Molecular Weight391.05 g/mol
Exact Mass391.02
IUPAC Name—
SMILESCc1ccc(OC(=O)OCC2[CH-]O2)cc1.[W]
InChIInChI=1S/C11H11O4.W/c1-8-2-4-9(5-3-8)15-11(12)14-7-10-6-13-10;/h2-6,10H,7H2,1H3;/q-1;
InChIKeyZRPMFMGRSWHHPZ-UHFFFAOYSA-N
XLogP2.07
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.05
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59253499?
The IUPAC name of CID 59253499 (CID 59253499) is not available.
What is the SMILES notation for CID 59253499?
The canonical SMILES for CID 59253499 is Cc1ccc(OC(=O)OCC2[CH-]O2)cc1.[W].
What is the InChIKey of CID 59253499?
The InChIKey is ZRPMFMGRSWHHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11O4.W/c1-8-2-4-9(5-3-8)15-11(12)14-7-10-6-13-10;/h2-6,10H,7H2,1H3;/q-1;.
What are the key properties of CID 59253499?
CID 59253499 has a molecular weight of 391.05 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59253499 is sourced from PubChem (CID 59253499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).