4-[(2-iodoacetyl)amino]cyclohexene-1,2-dicarboxylic acid

C10H12INO5 — CID 21297084

IUPAC4-[(2-iodoacetyl)amino]cyclohexene-1,2-dicarboxylic acid
SMILESO=C(CI)NC1CCC(C(=O)O)=C(C(=O)O)C1
InChIInChI=1S/C10H12INO5/c11-4-8(13)12-5-1-2-6(9(14)15)7(3-5)10(16)17/h5H,1-4H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyTYEDJLOXDPZMGR-UHFFFAOYSA-N
MW353.11 g/mol
LogP0.56
Rot. Bonds4

About 4-[(2-iodoacetyl)amino]cyclohexene-1,2-dicarboxylic acid

4-[(2-iodoacetyl)amino]cyclohexene-1,2-dicarboxylic acid (PubChem CID 21297084) has the molecular formula C10H12INO5 and a molecular weight of 353.11 g/mol. Its IUPAC name is 4-[(2-iodoacetyl)amino]cyclohexene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-[(2-iodoacetyl)amino]cyclohexene-1,2-dicarboxylic acid
PubChem CID21297084
Molecular FormulaC10H12INO5
Molecular Weight353.11 g/mol
Exact Mass352.98
IUPAC Name4-[(2-iodoacetyl)amino]cyclohexene-1,2-dicarboxylic acid
SMILESO=C(CI)NC1CCC(C(=O)O)=C(C(=O)O)C1
InChIInChI=1S/C10H12INO5/c11-4-8(13)12-5-1-2-6(9(14)15)7(3-5)10(16)17/h5H,1-4H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyTYEDJLOXDPZMGR-UHFFFAOYSA-N
XLogP0.56
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.11
LogP ≤ 50.56
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-[(2-iodoacetyl)amino]cyclohexene-1,2-dicarboxylic acid?
The IUPAC name of 4-[(2-iodoacetyl)amino]cyclohexene-1,2-dicarboxylic acid (CID 21297084) is 4-[(2-iodoacetyl)amino]cyclohexene-1,2-dicarboxylic acid.
What is the SMILES notation for 4-[(2-iodoacetyl)amino]cyclohexene-1,2-dicarboxylic acid?
The canonical SMILES for 4-[(2-iodoacetyl)amino]cyclohexene-1,2-dicarboxylic acid is O=C(CI)NC1CCC(C(=O)O)=C(C(=O)O)C1.
What is the InChIKey of 4-[(2-iodoacetyl)amino]cyclohexene-1,2-dicarboxylic acid?
The InChIKey is TYEDJLOXDPZMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INO5/c11-4-8(13)12-5-1-2-6(9(14)15)7(3-5)10(16)17/h5H,1-4H2,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 4-[(2-iodoacetyl)amino]cyclohexene-1,2-dicarboxylic acid?
4-[(2-iodoacetyl)amino]cyclohexene-1,2-dicarboxylic acid has a molecular weight of 353.11 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-iodoacetyl)amino]cyclohexene-1,2-dicarboxylic acid is sourced from PubChem (CID 21297084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).