benzyl 8-iodo-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C16H14INO3 — CID 133060080

IUPACbenzyl 8-iodo-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOc2c(I)cccc21
InChIInChI=1S/C16H14INO3/c17-13-7-4-8-14-15(13)20-10-9-18(14)16(19)21-11-12-5-2-1-3-6-12/h1-8H,9-11H2
InChIKeyYEADNGHZYSWDDV-UHFFFAOYSA-N
MW395.20 g/mol
LogP3.83
Rot. Bonds2

About benzyl 8-iodo-2,3-dihydro-1,4-benzoxazine-4-carboxylate

benzyl 8-iodo-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 133060080) has the molecular formula C16H14INO3 and a molecular weight of 395.20 g/mol. Its IUPAC name is benzyl 8-iodo-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 8-iodo-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID133060080
Molecular FormulaC16H14INO3
Molecular Weight395.20 g/mol
Exact Mass395.00
IUPAC Namebenzyl 8-iodo-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESO=C(OCc1ccccc1)N1CCOc2c(I)cccc21
InChIInChI=1S/C16H14INO3/c17-13-7-4-8-14-15(13)20-10-9-18(14)16(19)21-11-12-5-2-1-3-6-12/h1-8H,9-11H2
InChIKeyYEADNGHZYSWDDV-UHFFFAOYSA-N
XLogP3.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 176887420
benzyl 8-bromo-6-methoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 69056945
benzyl 7-bromo-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 133060509
benzyl 6-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 86287947
benzyl 8-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-3-oxoprop-2-enyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 178053667
benzyl 8-[(4S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexen-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 170625577
benzyl 4-(4-oxopiperidin-1-yl)-2,3-dihydroindole-1-carboxylate
CID 170624508
[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl] 2-oxo-1,3-oxazolidine-3-carboxylate
CID 18638958
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(2-iodobenzoyl)piperazine-1-carboxylate
CID 108567896
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 2,4-dioxopyrrolidine-1-carboxylate
CID 10847223

Frequently Asked Questions

What is the IUPAC name of benzyl 8-iodo-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of benzyl 8-iodo-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 133060080) is benzyl 8-iodo-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for benzyl 8-iodo-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for benzyl 8-iodo-2,3-dihydro-1,4-benzoxazine-4-carboxylate is O=C(OCc1ccccc1)N1CCOc2c(I)cccc21.
What is the InChIKey of benzyl 8-iodo-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is YEADNGHZYSWDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO3/c17-13-7-4-8-14-15(13)20-10-9-18(14)16(19)21-11-12-5-2-1-3-6-12/h1-8H,9-11H2.
What are the key properties of benzyl 8-iodo-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
benzyl 8-iodo-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 395.20 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-iodo-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 133060080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).