4-heptyl-7-iodo-1,4-benzoxazin-3-one

C15H20INO2 — CID 79785529

IUPAC4-heptyl-7-iodo-1,4-benzoxazin-3-one
SMILESCCCCCCCN1C(=O)COc2cc(I)ccc21
InChIInChI=1S/C15H20INO2/c1-2-3-4-5-6-9-17-13-8-7-12(16)10-14(13)19-11-15(17)18/h7-8,10H,2-6,9,11H2,1H3
InChIKeyBSMQGOYWXRBYRW-UHFFFAOYSA-N
MW373.23 g/mol
LogP3.99
Rot. Bonds6

About 4-heptyl-7-iodo-1,4-benzoxazin-3-one

4-heptyl-7-iodo-1,4-benzoxazin-3-one (PubChem CID 79785529) has the molecular formula C15H20INO2 and a molecular weight of 373.23 g/mol. Its IUPAC name is 4-heptyl-7-iodo-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-heptyl-7-iodo-1,4-benzoxazin-3-one
PubChem CID79785529
Molecular FormulaC15H20INO2
Molecular Weight373.23 g/mol
Exact Mass373.05
IUPAC Name4-heptyl-7-iodo-1,4-benzoxazin-3-one
SMILESCCCCCCCN1C(=O)COc2cc(I)ccc21
InChIInChI=1S/C15H20INO2/c1-2-3-4-5-6-9-17-13-8-7-12(16)10-14(13)19-11-15(17)18/h7-8,10H,2-6,9,11H2,1H3
InChIKeyBSMQGOYWXRBYRW-UHFFFAOYSA-N
XLogP3.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

7-fluoro-4-hexyl-1,4-benzoxazin-3-one
CID 53364243
7-iodo-4-(4-methylpentyl)-1,4-benzoxazin-3-one
CID 83163219
4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338484
4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82025318
4-hexyl-6-methyl-1,4-benzoxazin-3-one
CID 143253505
5-iodo-1-nonyl-3H-indol-2-one
CID 79784933
1-hexyl-7-iodo-4,5-dihydro-3H-1-benzazepin-2-one
CID 79787898
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
4-hexyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063394
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
4-[(3,5-dimethylphenyl)methyl]-7-iodo-1,4-benzoxazin-3-one
CID 79782456
6-iodo-4-(2-propylsulfonylethyl)-1,4-benzoxazin-3-one
CID 106735142

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-7-iodo-1,4-benzoxazin-3-one?
The IUPAC name of 4-heptyl-7-iodo-1,4-benzoxazin-3-one (CID 79785529) is 4-heptyl-7-iodo-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-heptyl-7-iodo-1,4-benzoxazin-3-one?
The canonical SMILES for 4-heptyl-7-iodo-1,4-benzoxazin-3-one is CCCCCCCN1C(=O)COc2cc(I)ccc21.
What is the InChIKey of 4-heptyl-7-iodo-1,4-benzoxazin-3-one?
The InChIKey is BSMQGOYWXRBYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO2/c1-2-3-4-5-6-9-17-13-8-7-12(16)10-14(13)19-11-15(17)18/h7-8,10H,2-6,9,11H2,1H3.
What are the key properties of 4-heptyl-7-iodo-1,4-benzoxazin-3-one?
4-heptyl-7-iodo-1,4-benzoxazin-3-one has a molecular weight of 373.23 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-7-iodo-1,4-benzoxazin-3-one is sourced from PubChem (CID 79785529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).