5-(3-iodophenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C15H13IO4 — CID 150214392

IUPAC5-(3-iodophenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=C(c2cccc(I)c2)C=C(C(=O)O)C1
InChIInChI=1S/C15H13IO4/c1-15(14(19)20)7-10(5-11(8-15)13(17)18)9-3-2-4-12(16)6-9/h2-7H,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyFSDYIRBIXMUFPB-UHFFFAOYSA-N
MW384.17 g/mol
LogP3.18
Rot. Bonds3

About 5-(3-iodophenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

5-(3-iodophenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150214392) has the molecular formula C15H13IO4 and a molecular weight of 384.17 g/mol. Its IUPAC name is 5-(3-iodophenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(3-iodophenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150214392
Molecular FormulaC15H13IO4
Molecular Weight384.17 g/mol
Exact Mass383.99
IUPAC Name5-(3-iodophenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=C(c2cccc(I)c2)C=C(C(=O)O)C1
InChIInChI=1S/C15H13IO4/c1-15(14(19)20)7-10(5-11(8-15)13(17)18)9-3-2-4-12(16)6-9/h2-7H,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyFSDYIRBIXMUFPB-UHFFFAOYSA-N
XLogP3.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.17
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-iodophenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 5-(3-iodophenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150214392) is 5-(3-iodophenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(3-iodophenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(3-iodophenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=C(c2cccc(I)c2)C=C(C(=O)O)C1.
What is the InChIKey of 5-(3-iodophenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is FSDYIRBIXMUFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IO4/c1-15(14(19)20)7-10(5-11(8-15)13(17)18)9-3-2-4-12(16)6-9/h2-7H,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-(3-iodophenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
5-(3-iodophenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 384.17 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-iodophenyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150214392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).