7-iodo-4-(4-methylpentyl)-1,4-benzoxazin-3-one

C14H18INO2 — CID 83163219

IUPAC7-iodo-4-(4-methylpentyl)-1,4-benzoxazin-3-one
SMILESCC(C)CCCN1C(=O)COc2cc(I)ccc21
InChIInChI=1S/C14H18INO2/c1-10(2)4-3-7-16-12-6-5-11(15)8-13(12)18-9-14(16)17/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyPBKWUJPMBAVXJE-UHFFFAOYSA-N
MW359.21 g/mol
LogP3.45
Rot. Bonds4

About 7-iodo-4-(4-methylpentyl)-1,4-benzoxazin-3-one

7-iodo-4-(4-methylpentyl)-1,4-benzoxazin-3-one (PubChem CID 83163219) has the molecular formula C14H18INO2 and a molecular weight of 359.21 g/mol. Its IUPAC name is 7-iodo-4-(4-methylpentyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-iodo-4-(4-methylpentyl)-1,4-benzoxazin-3-one
PubChem CID83163219
Molecular FormulaC14H18INO2
Molecular Weight359.21 g/mol
Exact Mass359.04
IUPAC Name7-iodo-4-(4-methylpentyl)-1,4-benzoxazin-3-one
SMILESCC(C)CCCN1C(=O)COc2cc(I)ccc21
InChIInChI=1S/C14H18INO2/c1-10(2)4-3-7-16-12-6-5-11(15)8-13(12)18-9-14(16)17/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyPBKWUJPMBAVXJE-UHFFFAOYSA-N
XLogP3.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-heptyl-7-iodo-1,4-benzoxazin-3-one
CID 79785529
4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one
CID 79782456
4-(3-aminopropyl)-7-methyl-1,4-benzoxazin-3-one
CID 82142367
7-iodo-1-(3-methylbutyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 79787133
4-[(2-chlorophenyl)methyl]-7-iodo-1,4-benzoxazin-3-one
CID 79785245
4-[(5,5-dimethyloxolan-2-yl)methyl]-7-iodo-1,4-benzoxazin-3-one
CID 116525405
4-[[4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 39194559
7-fluoro-4-hexyl-1,4-benzoxazin-3-one
CID 53364243
4-(2-methoxyethyl)-7-propan-2-yl-1,4-benzoxazin-3-one
CID 59333197
6-iodo-4-(2-propylsulfonylethyl)-1,4-benzoxazin-3-one
CID 106735142
N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 42787992
6-iodo-4-(2-propoxyethyl)-1,4-benzoxazin-3-one
CID 106459909

Frequently Asked Questions

What is the IUPAC name of 7-iodo-4-(4-methylpentyl)-1,4-benzoxazin-3-one?
The IUPAC name of 7-iodo-4-(4-methylpentyl)-1,4-benzoxazin-3-one (CID 83163219) is 7-iodo-4-(4-methylpentyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-iodo-4-(4-methylpentyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 7-iodo-4-(4-methylpentyl)-1,4-benzoxazin-3-one is CC(C)CCCN1C(=O)COc2cc(I)ccc21.
What is the InChIKey of 7-iodo-4-(4-methylpentyl)-1,4-benzoxazin-3-one?
The InChIKey is PBKWUJPMBAVXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO2/c1-10(2)4-3-7-16-12-6-5-11(15)8-13(12)18-9-14(16)17/h5-6,8,10H,3-4,7,9H2,1-2H3.
What are the key properties of 7-iodo-4-(4-methylpentyl)-1,4-benzoxazin-3-one?
7-iodo-4-(4-methylpentyl)-1,4-benzoxazin-3-one has a molecular weight of 359.21 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-4-(4-methylpentyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 83163219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).