6-iodo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione

C11H9INO3+ — CID 75084639

IUPAC6-iodo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione
SMILESC=CC[N+]1=C2C=CC(I)C=C2C(=O)OC1=O
InChIInChI=1S/C11H9INO3/c1-2-5-13-9-4-3-7(12)6-8(9)10(14)16-11(13)15/h2-4,6-7H,1,5H2/q+1
InChIKeyKTFSQRAPOYPNLF-UHFFFAOYSA-N
MW330.10 g/mol
LogP1.60
Rot. Bonds2

About 6-iodo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione

6-iodo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione (PubChem CID 75084639) has the molecular formula C11H9INO3+ and a molecular weight of 330.10 g/mol. Its IUPAC name is 6-iodo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione.

Molecular Properties

Compound Name6-iodo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione
PubChem CID75084639
Molecular FormulaC11H9INO3+
Molecular Weight330.10 g/mol
Exact Mass329.96
IUPAC Name6-iodo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione
SMILESC=CC[N+]1=C2C=CC(I)C=C2C(=O)OC1=O
InChIInChI=1S/C11H9INO3/c1-2-5-13-9-4-3-7(12)6-8(9)10(14)16-11(13)15/h2-4,6-7H,1,5H2/q+1
InChIKeyKTFSQRAPOYPNLF-UHFFFAOYSA-N
XLogP1.60
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.10
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-iodo-6H-3,1-benzoxazine-2,4-dione
CID 71652093
6-bromo-1-ethyl-6H-3,1-benzoxazin-1-ium-2,4-dione
CID 73403256
6-Methylidene-1-propyl-3,1-benzoxazin-1-ium-2,4-dione
CID 73403258
6-bromo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione
CID 75084638
6-Chloro-1-ethyl-2h-3
CID 85436750
1-Ethyl-8-methylidene-3,1-benzoxazin-1-ium-2,4-dione
CID 85439284
1-Ethyl-6-methylidene-3,1-benzoxazin-1-ium-2,4-dione
CID 85439285

Frequently Asked Questions

What is the IUPAC name of 6-iodo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione?
The IUPAC name of 6-iodo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione (CID 75084639) is 6-iodo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione.
What is the SMILES notation for 6-iodo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione?
The canonical SMILES for 6-iodo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione is C=CC[N+]1=C2C=CC(I)C=C2C(=O)OC1=O.
What is the InChIKey of 6-iodo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione?
The InChIKey is KTFSQRAPOYPNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9INO3/c1-2-5-13-9-4-3-7(12)6-8(9)10(14)16-11(13)15/h2-4,6-7H,1,5H2/q+1.
What are the key properties of 6-iodo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione?
6-iodo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione has a molecular weight of 330.10 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione is sourced from PubChem (CID 75084639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).