dimethyl 3-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C16H12F3IN2O5 — CID 168632836

IUPACdimethyl 3-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(I)cc(C(F)(F)F)cc2C#N)COC1
InChIInChI=1S/C16H12F3IN2O5/c1-25-14(23)10-6-27-7-22(13(10)15(24)26-2)12-8(5-21)3-9(4-11(12)20)16(17,18)19/h3-4H,6-7H2,1-2H3
InChIKeyBBPGLUMZJBBYEK-UHFFFAOYSA-N
MW496.18 g/mol
LogP2.58
Rot. Bonds3

About dimethyl 3-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632836) has the molecular formula C16H12F3IN2O5 and a molecular weight of 496.18 g/mol. Its IUPAC name is dimethyl 3-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632836
Molecular FormulaC16H12F3IN2O5
Molecular Weight496.18 g/mol
Exact Mass495.97
IUPAC Namedimethyl 3-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(I)cc(C(F)(F)F)cc2C#N)COC1
InChIInChI=1S/C16H12F3IN2O5/c1-25-14(23)10-6-27-7-22(13(10)15(24)26-2)12-8(5-21)3-9(4-11(12)20)16(17,18)19/h3-4H,6-7H2,1-2H3
InChIKeyBBPGLUMZJBBYEK-UHFFFAOYSA-N
XLogP2.58
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.18
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(2,4-dicyano-6-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635539
dimethyl 3-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631641
dimethyl 3-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631943
dimethyl 3-(4-ethoxycarbonyl-2,6-diiodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633476
dimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635027
dimethyl 3-(4,5-dichloro-2-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635617
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-bromo-5-fluorobenzoic acid
CID 168632180
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-3-iodo-5-nitrobenzoic acid
CID 168635629
dimethyl 3-(4-bromo-2,6-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168601130
dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600795
dimethyl 3-(4-bromo-6-chloro-2-cyano-3-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634079
dimethyl 3-[2-methoxycarbonyl-4-methyl-5-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632177

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632836) is dimethyl 3-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(I)cc(C(F)(F)F)cc2C#N)COC1.
What is the InChIKey of dimethyl 3-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is BBPGLUMZJBBYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3IN2O5/c1-25-14(23)10-6-27-7-22(13(10)15(24)26-2)12-8(5-21)3-9(4-11(12)20)16(17,18)19/h3-4H,6-7H2,1-2H3.
What are the key properties of dimethyl 3-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 496.18 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).