dimethyl 4-(3-bromophenyl)-1,4-benzoxazine-2,6-dicarboxylate

C18H14BrNO5 — CID 164684431

IUPACdimethyl 4-(3-bromophenyl)-1,4-benzoxazine-2,6-dicarboxylate
SMILESCOC(=O)C1=CN(c2cccc(Br)c2)c2cc(C(=O)OC)ccc2O1
InChIInChI=1S/C18H14BrNO5/c1-23-17(21)11-6-7-15-14(8-11)20(10-16(25-15)18(22)24-2)13-5-3-4-12(19)9-13/h3-10H,1-2H3
InChIKeyDACIAQLORFMBMR-UHFFFAOYSA-N
MW404.22 g/mol
LogP3.78
Rot. Bonds3

About dimethyl 4-(3-bromophenyl)-1,4-benzoxazine-2,6-dicarboxylate

dimethyl 4-(3-bromophenyl)-1,4-benzoxazine-2,6-dicarboxylate (PubChem CID 164684431) has the molecular formula C18H14BrNO5 and a molecular weight of 404.22 g/mol. Its IUPAC name is dimethyl 4-(3-bromophenyl)-1,4-benzoxazine-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-bromophenyl)-1,4-benzoxazine-2,6-dicarboxylate
PubChem CID164684431
Molecular FormulaC18H14BrNO5
Molecular Weight404.22 g/mol
Exact Mass403.01
IUPAC Namedimethyl 4-(3-bromophenyl)-1,4-benzoxazine-2,6-dicarboxylate
SMILESCOC(=O)C1=CN(c2cccc(Br)c2)c2cc(C(=O)OC)ccc2O1
InChIInChI=1S/C18H14BrNO5/c1-23-17(21)11-6-7-15-14(8-11)20(10-16(25-15)18(22)24-2)13-5-3-4-12(19)9-13/h3-10H,1-2H3
InChIKeyDACIAQLORFMBMR-UHFFFAOYSA-N
XLogP3.78
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-bromophenyl)-1,4-benzoxazine-2,6-dicarboxylate?
The IUPAC name of dimethyl 4-(3-bromophenyl)-1,4-benzoxazine-2,6-dicarboxylate (CID 164684431) is dimethyl 4-(3-bromophenyl)-1,4-benzoxazine-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-bromophenyl)-1,4-benzoxazine-2,6-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-bromophenyl)-1,4-benzoxazine-2,6-dicarboxylate is COC(=O)C1=CN(c2cccc(Br)c2)c2cc(C(=O)OC)ccc2O1.
What is the InChIKey of dimethyl 4-(3-bromophenyl)-1,4-benzoxazine-2,6-dicarboxylate?
The InChIKey is DACIAQLORFMBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO5/c1-23-17(21)11-6-7-15-14(8-11)20(10-16(25-15)18(22)24-2)13-5-3-4-12(19)9-13/h3-10H,1-2H3.
What are the key properties of dimethyl 4-(3-bromophenyl)-1,4-benzoxazine-2,6-dicarboxylate?
dimethyl 4-(3-bromophenyl)-1,4-benzoxazine-2,6-dicarboxylate has a molecular weight of 404.22 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-bromophenyl)-1,4-benzoxazine-2,6-dicarboxylate is sourced from PubChem (CID 164684431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).