5-iodo-2-(2-oxo-1,3-diazinan-1-yl)benzoic acid

C11H11IN2O3 — CID 63111688

IUPAC5-iodo-2-(2-oxo-1,3-diazinan-1-yl)benzoic acid
SMILESO=C(O)c1cc(I)ccc1N1CCCNC1=O
InChIInChI=1S/C11H11IN2O3/c12-7-2-3-9(8(6-7)10(15)16)14-5-1-4-13-11(14)17/h2-3,6H,1,4-5H2,(H,13,17)(H,15,16)
InChIKeyLIFDHOSMFXQATO-UHFFFAOYSA-N
MW346.12 g/mol
LogP1.91
Rot. Bonds2

About 5-iodo-2-(2-oxo-1,3-diazinan-1-yl)benzoic acid

5-iodo-2-(2-oxo-1,3-diazinan-1-yl)benzoic acid (PubChem CID 63111688) has the molecular formula C11H11IN2O3 and a molecular weight of 346.12 g/mol. Its IUPAC name is 5-iodo-2-(2-oxo-1,3-diazinan-1-yl)benzoic acid.

Molecular Properties

Compound Name5-iodo-2-(2-oxo-1,3-diazinan-1-yl)benzoic acid
PubChem CID63111688
Molecular FormulaC11H11IN2O3
Molecular Weight346.12 g/mol
Exact Mass345.98
IUPAC Name5-iodo-2-(2-oxo-1,3-diazinan-1-yl)benzoic acid
SMILESO=C(O)c1cc(I)ccc1N1CCCNC1=O
InChIInChI=1S/C11H11IN2O3/c12-7-2-3-9(8(6-7)10(15)16)14-5-1-4-13-11(14)17/h2-3,6H,1,4-5H2,(H,13,17)(H,15,16)
InChIKeyLIFDHOSMFXQATO-UHFFFAOYSA-N
XLogP1.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.12
LogP ≤ 51.91
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-iodo-2-(2-oxo-1,3-diazinan-1-yl)benzoic acid?
The IUPAC name of 5-iodo-2-(2-oxo-1,3-diazinan-1-yl)benzoic acid (CID 63111688) is 5-iodo-2-(2-oxo-1,3-diazinan-1-yl)benzoic acid.
What is the SMILES notation for 5-iodo-2-(2-oxo-1,3-diazinan-1-yl)benzoic acid?
The canonical SMILES for 5-iodo-2-(2-oxo-1,3-diazinan-1-yl)benzoic acid is O=C(O)c1cc(I)ccc1N1CCCNC1=O.
What is the InChIKey of 5-iodo-2-(2-oxo-1,3-diazinan-1-yl)benzoic acid?
The InChIKey is LIFDHOSMFXQATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN2O3/c12-7-2-3-9(8(6-7)10(15)16)14-5-1-4-13-11(14)17/h2-3,6H,1,4-5H2,(H,13,17)(H,15,16).
What are the key properties of 5-iodo-2-(2-oxo-1,3-diazinan-1-yl)benzoic acid?
5-iodo-2-(2-oxo-1,3-diazinan-1-yl)benzoic acid has a molecular weight of 346.12 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(2-oxo-1,3-diazinan-1-yl)benzoic acid is sourced from PubChem (CID 63111688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).