methyl 8-iodo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate

C10H10INO3 — CID 45043237

IUPACmethyl 8-iodo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1cc(I)c2c(c1)NCCO2
InChIInChI=1S/C10H10INO3/c1-14-10(13)6-4-7(11)9-8(5-6)12-2-3-15-9/h4-5,12H,2-3H2,1H3
InChIKeyANDKCLLMZLOGPF-UHFFFAOYSA-N
MW319.10 g/mol
LogP1.88
Rot. Bonds1

About methyl 8-iodo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate

methyl 8-iodo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate (PubChem CID 45043237) has the molecular formula C10H10INO3 and a molecular weight of 319.10 g/mol. Its IUPAC name is methyl 8-iodo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-iodo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
PubChem CID45043237
Molecular FormulaC10H10INO3
Molecular Weight319.10 g/mol
Exact Mass318.97
IUPAC Namemethyl 8-iodo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1cc(I)c2c(c1)NCCO2
InChIInChI=1S/C10H10INO3/c1-14-10(13)6-4-7(11)9-8(5-6)12-2-3-15-9/h4-5,12H,2-3H2,1H3
InChIKeyANDKCLLMZLOGPF-UHFFFAOYSA-N
XLogP1.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.10
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 45043236
methyl 4-methoxy-2,3-dihydro-1H-indole-6-carboxylate
CID 68701783
methyl 8-amino-1,2,3,4-tetrahydroquinoxaline-6-carboxylate
CID 138491920
methyl 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate
CID 175626088
dimethyl 5,6-dihydrobenzo[b][1,4]benzoxazepine-3,10-dicarboxylate
CID 143559623
methyl 7-(methylsulfamoyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-9-carboxylate
CID 23046735
methyl 7-bromo-2,3-dihydro-1-benzofuran-5-carboxylate
CID 131617097
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
methyl 4-hydroxy-3-iodo-5-methoxybenzoate
CID 53426739
6-chloro-8-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 79001894
methyl 8-iodo-3-oxo-4-pentyl-1,4-benzoxazine-6-carboxylate
CID 58966637
methyl 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-2-oxo-1H-indole-6-carboxylate
CID 73009360

Frequently Asked Questions

What is the IUPAC name of methyl 8-iodo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 8-iodo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate (CID 45043237) is methyl 8-iodo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 8-iodo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 8-iodo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate is COC(=O)c1cc(I)c2c(c1)NCCO2.
What is the InChIKey of methyl 8-iodo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate?
The InChIKey is ANDKCLLMZLOGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10INO3/c1-14-10(13)6-4-7(11)9-8(5-6)12-2-3-15-9/h4-5,12H,2-3H2,1H3.
What are the key properties of methyl 8-iodo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate?
methyl 8-iodo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate has a molecular weight of 319.10 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-iodo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 45043237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).