dimethyl 3-[5-bromo-2-(3-chloropropanoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C17H17BrClNO6 — CID 168635675

IUPACdimethyl 3-[5-bromo-2-(3-chloropropanoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2C(=O)CCCl)COC1
InChIInChI=1S/C17H17BrClNO6/c1-24-16(22)12-8-26-9-20(15(12)17(23)25-2)13-7-10(18)3-4-11(13)14(21)5-6-19/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyPNNQREHJTFHEMQ-UHFFFAOYSA-N
MW446.68 g/mol
LogP2.65
Rot. Bonds6

About dimethyl 3-[5-bromo-2-(3-chloropropanoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[5-bromo-2-(3-chloropropanoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635675) has the molecular formula C17H17BrClNO6 and a molecular weight of 446.68 g/mol. Its IUPAC name is dimethyl 3-[5-bromo-2-(3-chloropropanoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[5-bromo-2-(3-chloropropanoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635675
Molecular FormulaC17H17BrClNO6
Molecular Weight446.68 g/mol
Exact Mass444.99
IUPAC Namedimethyl 3-[5-bromo-2-(3-chloropropanoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2C(=O)CCCl)COC1
InChIInChI=1S/C17H17BrClNO6/c1-24-16(22)12-8-26-9-20(15(12)17(23)25-2)13-7-10(18)3-4-11(13)14(21)5-6-19/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyPNNQREHJTFHEMQ-UHFFFAOYSA-N
XLogP2.65
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.68
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[5-bromo-2-(3-chloropropanoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[5-bromo-2-(3-chloropropanoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635675) is dimethyl 3-[5-bromo-2-(3-chloropropanoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[5-bromo-2-(3-chloropropanoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[5-bromo-2-(3-chloropropanoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2C(=O)CCCl)COC1.
What is the InChIKey of dimethyl 3-[5-bromo-2-(3-chloropropanoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is PNNQREHJTFHEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO6/c1-24-16(22)12-8-26-9-20(15(12)17(23)25-2)13-7-10(18)3-4-11(13)14(21)5-6-19/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of dimethyl 3-[5-bromo-2-(3-chloropropanoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[5-bromo-2-(3-chloropropanoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 446.68 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[5-bromo-2-(3-chloropropanoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).