4-(3-hydroxypropyl)-6-iodo-4a,8a-dihydro-1,4-benzoxazin-3-one

C11H14INO3 — CID 70951606

IUPAC4-(3-hydroxypropyl)-6-iodo-4a,8a-dihydro-1,4-benzoxazin-3-one
SMILESO=C1COC2C=CC(I)=CC2N1CCCO
InChIInChI=1S/C11H14INO3/c12-8-2-3-10-9(6-8)13(4-1-5-14)11(15)7-16-10/h2-3,6,9-10,14H,1,4-5,7H2
InChIKeyRONFGRYGMXBQDO-UHFFFAOYSA-N
MW335.14 g/mol
LogP0.85
Rot. Bonds3

About 4-(3-hydroxypropyl)-6-iodo-4a,8a-dihydro-1,4-benzoxazin-3-one

4-(3-hydroxypropyl)-6-iodo-4a,8a-dihydro-1,4-benzoxazin-3-one (PubChem CID 70951606) has the molecular formula C11H14INO3 and a molecular weight of 335.14 g/mol. Its IUPAC name is 4-(3-hydroxypropyl)-6-iodo-4a,8a-dihydro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(3-hydroxypropyl)-6-iodo-4a,8a-dihydro-1,4-benzoxazin-3-one
PubChem CID70951606
Molecular FormulaC11H14INO3
Molecular Weight335.14 g/mol
Exact Mass335.00
IUPAC Name4-(3-hydroxypropyl)-6-iodo-4a,8a-dihydro-1,4-benzoxazin-3-one
SMILESO=C1COC2C=CC(I)=CC2N1CCCO
InChIInChI=1S/C11H14INO3/c12-8-2-3-10-9(6-8)13(4-1-5-14)11(15)7-16-10/h2-3,6,9-10,14H,1,4-5,7H2
InChIKeyRONFGRYGMXBQDO-UHFFFAOYSA-N
XLogP0.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropyl)-6-iodo-4a,8a-dihydro-1,4-benzoxazin-3-one?
The IUPAC name of 4-(3-hydroxypropyl)-6-iodo-4a,8a-dihydro-1,4-benzoxazin-3-one (CID 70951606) is 4-(3-hydroxypropyl)-6-iodo-4a,8a-dihydro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(3-hydroxypropyl)-6-iodo-4a,8a-dihydro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(3-hydroxypropyl)-6-iodo-4a,8a-dihydro-1,4-benzoxazin-3-one is O=C1COC2C=CC(I)=CC2N1CCCO.
What is the InChIKey of 4-(3-hydroxypropyl)-6-iodo-4a,8a-dihydro-1,4-benzoxazin-3-one?
The InChIKey is RONFGRYGMXBQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO3/c12-8-2-3-10-9(6-8)13(4-1-5-14)11(15)7-16-10/h2-3,6,9-10,14H,1,4-5,7H2.
What are the key properties of 4-(3-hydroxypropyl)-6-iodo-4a,8a-dihydro-1,4-benzoxazin-3-one?
4-(3-hydroxypropyl)-6-iodo-4a,8a-dihydro-1,4-benzoxazin-3-one has a molecular weight of 335.14 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropyl)-6-iodo-4a,8a-dihydro-1,4-benzoxazin-3-one is sourced from PubChem (CID 70951606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).