CID 159558349

C10H10BaO4 — CID 159558349

IUPAC—
SMILESCOC(=O)c1cccc(C(=O)OC)c1.[Ba]
InChIInChI=1S/C10H10O4.Ba/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;/h3-6H,1-2H3;
InChIKeyMGGXWQRMLXVTNM-UHFFFAOYSA-N
MW331.51 g/mol
LogP0.88
Rot. Bonds2

About CID 159558349

CID 159558349 (PubChem CID 159558349) has the molecular formula C10H10BaO4 and a molecular weight of 331.51 g/mol.

Molecular Properties

Compound NameCID 159558349
PubChem CID159558349
Molecular FormulaC10H10BaO4
Molecular Weight331.51 g/mol
Exact Mass331.96
IUPAC Name—
SMILESCOC(=O)c1cccc(C(=O)OC)c1.[Ba]
InChIInChI=1S/C10H10O4.Ba/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;/h3-6H,1-2H3;
InChIKeyMGGXWQRMLXVTNM-UHFFFAOYSA-N
XLogP0.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 70265363
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CID 146011014
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methyl 3-(2,2-dibromoacetyl)benzoate
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2-(3-methoxycarbonylphenyl)prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 159558349?
The IUPAC name of CID 159558349 (CID 159558349) is not available.
What is the SMILES notation for CID 159558349?
The canonical SMILES for CID 159558349 is COC(=O)c1cccc(C(=O)OC)c1.[Ba].
What is the InChIKey of CID 159558349?
The InChIKey is MGGXWQRMLXVTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.Ba/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2;/h3-6H,1-2H3;.
What are the key properties of CID 159558349?
CID 159558349 has a molecular weight of 331.51 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159558349 is sourced from PubChem (CID 159558349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).