1-iodo-3-(2-methylphenyl)benzene;propanoic acid

C16H17IO2 — CID 69038282

IUPAC1-iodo-3-(2-methylphenyl)benzene;propanoic acid
SMILESCCC(=O)O.Cc1ccccc1-c1cccc(I)c1
InChIInChI=1S/C13H11I.C3H6O2/c1-10-5-2-3-8-13(10)11-6-4-7-12(14)9-11;1-2-3(4)5/h2-9H,1H3;2H2,1H3,(H,4,5)
InChIKeyPSWNBDHJXSMTQZ-UHFFFAOYSA-N
MW368.21 g/mol
LogP4.75
Rot. Bonds2

About 1-iodo-3-(2-methylphenyl)benzene;propanoic acid

1-iodo-3-(2-methylphenyl)benzene;propanoic acid (PubChem CID 69038282) has the molecular formula C16H17IO2 and a molecular weight of 368.21 g/mol. Its IUPAC name is 1-iodo-3-(2-methylphenyl)benzene;propanoic acid.

Molecular Properties

Compound Name1-iodo-3-(2-methylphenyl)benzene;propanoic acid
PubChem CID69038282
Molecular FormulaC16H17IO2
Molecular Weight368.21 g/mol
Exact Mass368.03
IUPAC Name1-iodo-3-(2-methylphenyl)benzene;propanoic acid
SMILESCCC(=O)O.Cc1ccccc1-c1cccc(I)c1
InChIInChI=1S/C13H11I.C3H6O2/c1-10-5-2-3-8-13(10)11-6-4-7-12(14)9-11;1-2-3(4)5/h2-9H,1H3;2H2,1H3,(H,4,5)
InChIKeyPSWNBDHJXSMTQZ-UHFFFAOYSA-N
XLogP4.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-(2-methylphenyl)benzene;propanoic acid?
The IUPAC name of 1-iodo-3-(2-methylphenyl)benzene;propanoic acid (CID 69038282) is 1-iodo-3-(2-methylphenyl)benzene;propanoic acid.
What is the SMILES notation for 1-iodo-3-(2-methylphenyl)benzene;propanoic acid?
The canonical SMILES for 1-iodo-3-(2-methylphenyl)benzene;propanoic acid is CCC(=O)O.Cc1ccccc1-c1cccc(I)c1.
What is the InChIKey of 1-iodo-3-(2-methylphenyl)benzene;propanoic acid?
The InChIKey is PSWNBDHJXSMTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11I.C3H6O2/c1-10-5-2-3-8-13(10)11-6-4-7-12(14)9-11;1-2-3(4)5/h2-9H,1H3;2H2,1H3,(H,4,5).
What are the key properties of 1-iodo-3-(2-methylphenyl)benzene;propanoic acid?
1-iodo-3-(2-methylphenyl)benzene;propanoic acid has a molecular weight of 368.21 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-(2-methylphenyl)benzene;propanoic acid is sourced from PubChem (CID 69038282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).