6-iodo-4-(2-propoxyethyl)-1,4-benzoxazin-3-one

C13H16INO3 — CID 106459909

IUPAC6-iodo-4-(2-propoxyethyl)-1,4-benzoxazin-3-one
SMILESCCCOCCN1C(=O)COc2ccc(I)cc21
InChIInChI=1S/C13H16INO3/c1-2-6-17-7-5-15-11-8-10(14)3-4-12(11)18-9-13(15)16/h3-4,8H,2,5-7,9H2,1H3
InChIKeyNVNOPZBFWHZBLI-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.44
Rot. Bonds5

About 6-iodo-4-(2-propoxyethyl)-1,4-benzoxazin-3-one

6-iodo-4-(2-propoxyethyl)-1,4-benzoxazin-3-one (PubChem CID 106459909) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is 6-iodo-4-(2-propoxyethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-iodo-4-(2-propoxyethyl)-1,4-benzoxazin-3-one
PubChem CID106459909
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC Name6-iodo-4-(2-propoxyethyl)-1,4-benzoxazin-3-one
SMILESCCCOCCN1C(=O)COc2ccc(I)cc21
InChIInChI=1S/C13H16INO3/c1-2-6-17-7-5-15-11-8-10(14)3-4-12(11)18-9-13(15)16/h3-4,8H,2,5-7,9H2,1H3
InChIKeyNVNOPZBFWHZBLI-UHFFFAOYSA-N
XLogP2.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-iodo-4-(2-propylsulfonylethyl)-1,4-benzoxazin-3-one
CID 106735142
4-[(4-ethylphenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 79782665
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
4-heptyl-7-iodo-1,4-benzoxazin-3-one
CID 79785529
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
6-(cyclopropylamino)-4-(2-ethoxyethyl)-1,4-benzoxazin-3-one
CID 58006097
6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 79784983
tert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 118491874
4-hexyl-6-methyl-1,4-benzoxazin-3-one
CID 143253505
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
4-ethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063398
4-hexyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063394

Frequently Asked Questions

What is the IUPAC name of 6-iodo-4-(2-propoxyethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-iodo-4-(2-propoxyethyl)-1,4-benzoxazin-3-one (CID 106459909) is 6-iodo-4-(2-propoxyethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-iodo-4-(2-propoxyethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-iodo-4-(2-propoxyethyl)-1,4-benzoxazin-3-one is CCCOCCN1C(=O)COc2ccc(I)cc21.
What is the InChIKey of 6-iodo-4-(2-propoxyethyl)-1,4-benzoxazin-3-one?
The InChIKey is NVNOPZBFWHZBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3/c1-2-6-17-7-5-15-11-8-10(14)3-4-12(11)18-9-13(15)16/h3-4,8H,2,5-7,9H2,1H3.
What are the key properties of 6-iodo-4-(2-propoxyethyl)-1,4-benzoxazin-3-one?
6-iodo-4-(2-propoxyethyl)-1,4-benzoxazin-3-one has a molecular weight of 361.18 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-4-(2-propoxyethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 106459909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).