7-tert-butyl-5-iodo-3,4-dihydro-2H-1,4-benzoxazine

C12H16INO — CID 90244476

IUPAC7-tert-butyl-5-iodo-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)(C)c1cc(I)c2c(c1)OCCN2
InChIInChI=1S/C12H16INO/c1-12(2,3)8-6-9(13)11-10(7-8)15-5-4-14-11/h6-7,14H,4-5H2,1-3H3
InChIKeyHAGNLKPVKKRBJH-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.39
Rot. Bonds

About 7-tert-butyl-5-iodo-3,4-dihydro-2H-1,4-benzoxazine

7-tert-butyl-5-iodo-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 90244476) has the molecular formula C12H16INO and a molecular weight of 317.17 g/mol. Its IUPAC name is 7-tert-butyl-5-iodo-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name7-tert-butyl-5-iodo-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID90244476
Molecular FormulaC12H16INO
Molecular Weight317.17 g/mol
Exact Mass317.03
IUPAC Name7-tert-butyl-5-iodo-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)(C)c1cc(I)c2c(c1)OCCN2
InChIInChI=1S/C12H16INO/c1-12(2,3)8-6-9(13)11-10(7-8)15-5-4-14-11/h6-7,14H,4-5H2,1-3H3
InChIKeyHAGNLKPVKKRBJH-UHFFFAOYSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 649409
Dabelotine
CID 177949
8-Methoxy-2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline
CID 4266080
8-Methoxy-1,2,3,4-tetrahydroquinoline
CID 5200345
8-(3-(Piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroquinoline
CID 44412696
(6-t-Butyl-3,4-dihydro-2h-benzo[b][1,4]oxazin-3-yl) methanol
CID 44411568
4-phenyl-2-(2-piperidin-1-ylethoxy)-N-(3-piperidin-1-ylpropyl)aniline
CID 145979410
4-[2-[(dimethylamino)methyl]phenyl]-N-(4-piperidin-1-ylbutyl)-2-(2-piperidin-1-ylethoxy)aniline
CID 145986652
2-(2-cyclohexylethoxy)-4-[2-[(dimethylamino)methyl]phenyl]-N-(3-piperidin-1-ylpropyl)aniline
CID 145993657
3-phenyl-3,4-dihydro-2H-1,4-benzoxazine
CID 12474572
5-Fluoro-8-methoxy-1,2,3,4-tetrahydroquinoline
CID 84657910
3-tert-butyl-6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 3709087

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-5-iodo-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 7-tert-butyl-5-iodo-3,4-dihydro-2H-1,4-benzoxazine (CID 90244476) is 7-tert-butyl-5-iodo-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 7-tert-butyl-5-iodo-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 7-tert-butyl-5-iodo-3,4-dihydro-2H-1,4-benzoxazine is CC(C)(C)c1cc(I)c2c(c1)OCCN2.
What is the InChIKey of 7-tert-butyl-5-iodo-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is HAGNLKPVKKRBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO/c1-12(2,3)8-6-9(13)11-10(7-8)15-5-4-14-11/h6-7,14H,4-5H2,1-3H3.
What are the key properties of 7-tert-butyl-5-iodo-3,4-dihydro-2H-1,4-benzoxazine?
7-tert-butyl-5-iodo-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 317.17 g/mol, XLogP of 3.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-5-iodo-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 90244476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).