benzene;methyl acetate;hydroiodide

C9H13IO2 — CID 174288307

IUPACbenzene;methyl acetate;hydroiodide
SMILESCOC(C)=O.I.c1ccccc1
InChIInChI=1S/C6H6.C3H6O2.HI/c1-2-4-6-5-3-1;1-3(4)5-2;/h1-6H;1-2H3;1H
InChIKeyKLJCMVZURPHPTC-UHFFFAOYSA-N
MW280.11 g/mol
LogP2.48
Rot. Bonds

About benzene;methyl acetate;hydroiodide

benzene;methyl acetate;hydroiodide (PubChem CID 174288307) has the molecular formula C9H13IO2 and a molecular weight of 280.11 g/mol. Its IUPAC name is benzene;methyl acetate;hydroiodide.

Molecular Properties

Compound Namebenzene;methyl acetate;hydroiodide
PubChem CID174288307
Molecular FormulaC9H13IO2
Molecular Weight280.11 g/mol
Exact Mass280.00
IUPAC Namebenzene;methyl acetate;hydroiodide
SMILESCOC(C)=O.I.c1ccccc1
InChIInChI=1S/C6H6.C3H6O2.HI/c1-2-4-6-5-3-1;1-3(4)5-2;/h1-6H;1-2H3;1H
InChIKeyKLJCMVZURPHPTC-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzene;methyl acetate;hydroiodide?
The IUPAC name of benzene;methyl acetate;hydroiodide (CID 174288307) is benzene;methyl acetate;hydroiodide.
What is the SMILES notation for benzene;methyl acetate;hydroiodide?
The canonical SMILES for benzene;methyl acetate;hydroiodide is COC(C)=O.I.c1ccccc1.
What is the InChIKey of benzene;methyl acetate;hydroiodide?
The InChIKey is KLJCMVZURPHPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H6O2.HI/c1-2-4-6-5-3-1;1-3(4)5-2;/h1-6H;1-2H3;1H.
What are the key properties of benzene;methyl acetate;hydroiodide?
benzene;methyl acetate;hydroiodide has a molecular weight of 280.11 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methyl acetate;hydroiodide is sourced from PubChem (CID 174288307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).