CID 163612971

C13H12IO3- — CID 163612971

IUPAC—
SMILESO=C1OC2(CCC[I-]2)C(O)=C1c1ccccc1
InChIInChI=1S/C13H12IO3/c15-11-10(9-5-2-1-3-6-9)12(16)17-13(11)7-4-8-14-13/h1-3,5-6,15H,4,7-8H2/q-1
InChIKeyKLARLJBIXMXHCN-UHFFFAOYSA-N
MW343.14 g/mol
LogP-0.91
Rot. Bonds1

About CID 163612971

CID 163612971 (PubChem CID 163612971) has the molecular formula C13H12IO3- and a molecular weight of 343.14 g/mol.

Molecular Properties

Compound NameCID 163612971
PubChem CID163612971
Molecular FormulaC13H12IO3-
Molecular Weight343.14 g/mol
Exact Mass342.98
IUPAC Name—
SMILESO=C1OC2(CCC[I-]2)C(O)=C1c1ccccc1
InChIInChI=1S/C13H12IO3/c15-11-10(9-5-2-1-3-6-9)12(16)17-13(11)7-4-8-14-13/h1-3,5-6,15H,4,7-8H2/q-1
InChIKeyKLARLJBIXMXHCN-UHFFFAOYSA-N
XLogP-0.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.14
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-phenyl-1,5-dioxaspiro[5.5]undec-2-en-4-one
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3-(1-hydroxyethyl)-4-phenyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 163360884
4-hydroxy-5,5-dimethyl-3-(2-methyl-4-phenylphenyl)furan-2-one
CID 54703088
3-phenyl-4-prop-2-enyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 134851738
(5S)-3,4-dihydroxy-5-phenyl-5-(4-phenylphenyl)furan-2-one
CID 139914960
3-(4-chlorophenyl)-5-hydroxy-4,5-diphenylfuran-2-one
CID 132532149
2,3-diphenylcyclohex-2-en-1-one
CID 2748361
3-methyl-4-phenyl-2H-furan-5-one
CID 576159
4-phenyl-1-oxaspiro[4.4]non-3-en-2-one
CID 14006218
6,6-diphenyloxan-2-one
CID 14144368
6-ethyl-2,2-dimethyl-5-phenyl-1,3-dioxin-4-one
CID 19918947
2-tert-butyl-2-methyl-5,6-diphenyl-1,3-dioxin-4-one
CID 171987741

Frequently Asked Questions

What is the IUPAC name of CID 163612971?
The IUPAC name of CID 163612971 (CID 163612971) is not available.
What is the SMILES notation for CID 163612971?
The canonical SMILES for CID 163612971 is O=C1OC2(CCC[I-]2)C(O)=C1c1ccccc1.
What is the InChIKey of CID 163612971?
The InChIKey is KLARLJBIXMXHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IO3/c15-11-10(9-5-2-1-3-6-9)12(16)17-13(11)7-4-8-14-13/h1-3,5-6,15H,4,7-8H2/q-1.
What are the key properties of CID 163612971?
CID 163612971 has a molecular weight of 343.14 g/mol, XLogP of -0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163612971 is sourced from PubChem (CID 163612971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).