CID 161494205

C9H10BaO2 — CID 161494205

IUPAC—
SMILESCCC(=O)Oc1ccccc1.[Ba]
InChIInChI=1S/C9H10O2.Ba/c1-2-9(10)11-8-6-4-3-5-7-8;/h3-7H,2H2,1H3;
InChIKeyWFZIMSIZDOLWLZ-UHFFFAOYSA-N
MW287.50 g/mol
LogP1.62
Rot. Bonds2

About CID 161494205

CID 161494205 (PubChem CID 161494205) has the molecular formula C9H10BaO2 and a molecular weight of 287.50 g/mol.

Molecular Properties

Compound NameCID 161494205
PubChem CID161494205
Molecular FormulaC9H10BaO2
Molecular Weight287.50 g/mol
Exact Mass287.97
IUPAC Name—
SMILESCCC(=O)Oc1ccccc1.[Ba]
InChIInChI=1S/C9H10O2.Ba/c1-2-9(10)11-8-6-4-3-5-7-8;/h3-7H,2H2,1H3;
InChIKeyWFZIMSIZDOLWLZ-UHFFFAOYSA-N
XLogP1.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.50
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 161494205 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl propanoate
CID 161258381
acetamide;phenyl propanoate
CID 175120271
phenyl butanoate;phenyl propanoate
CID 139490117
phenyl propanoate;3-phenylpropanoic acid
CID 157245638
phenyl butanoate
CID 20354
phenyl butanoate;zirconium
CID 175596905
alumane;phenyl butanoate
CID 174579212
pentyl acetate;phenyl propanoate
CID 174870312
[4-(benzylsulfanylmethyl)phenyl] propanoate
CID 150328097
carbonochloridic acid;phenyl butanoate
CID 174739979
phenyl 2-selanylacetate
CID 174249881
3-oxo-3-phenoxypropanoic acid
CID 3015801

Frequently Asked Questions

What is the IUPAC name of CID 161494205?
The IUPAC name of CID 161494205 (CID 161494205) is not available.
What is the SMILES notation for CID 161494205?
The canonical SMILES for CID 161494205 is CCC(=O)Oc1ccccc1.[Ba].
What is the InChIKey of CID 161494205?
The InChIKey is WFZIMSIZDOLWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.Ba/c1-2-9(10)11-8-6-4-3-5-7-8;/h3-7H,2H2,1H3;.
What are the key properties of CID 161494205?
CID 161494205 has a molecular weight of 287.50 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161494205 is sourced from PubChem (CID 161494205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).