5-bromo-2-ethyl-6-(4-methoxyanilino)-1,3-benzoxazole-4,7-dione

C16H13BrN2O4 — CID 44610730

IUPAC5-bromo-2-ethyl-6-(4-methoxyanilino)-1,3-benzoxazole-4,7-dione
SMILESCCc1nc2c(o1)C(=O)C(Nc1ccc(OC)cc1)=C(Br)C2=O
InChIInChI=1S/C16H13BrN2O4/c1-3-10-19-13-14(20)11(17)12(15(21)16(13)23-10)18-8-4-6-9(22-2)7-5-8/h4-7,18H,3H2,1-2H3
InChIKeyXKGJQQFDSUWJIF-UHFFFAOYSA-N
MW377.19 g/mol
LogP3.34
Rot. Bonds4

About 5-bromo-2-ethyl-6-(4-methoxyanilino)-1,3-benzoxazole-4,7-dione

5-bromo-2-ethyl-6-(4-methoxyanilino)-1,3-benzoxazole-4,7-dione (PubChem CID 44610730) has the molecular formula C16H13BrN2O4 and a molecular weight of 377.19 g/mol. Its IUPAC name is 5-bromo-2-ethyl-6-(4-methoxyanilino)-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name5-bromo-2-ethyl-6-(4-methoxyanilino)-1,3-benzoxazole-4,7-dione
PubChem CID44610730
Molecular FormulaC16H13BrN2O4
Molecular Weight377.19 g/mol
Exact Mass376.01
IUPAC Name5-bromo-2-ethyl-6-(4-methoxyanilino)-1,3-benzoxazole-4,7-dione
SMILESCCc1nc2c(o1)C(=O)C(Nc1ccc(OC)cc1)=C(Br)C2=O
InChIInChI=1S/C16H13BrN2O4/c1-3-10-19-13-14(20)11(17)12(15(21)16(13)23-10)18-8-4-6-9(22-2)7-5-8/h4-7,18H,3H2,1-2H3
InChIKeyXKGJQQFDSUWJIF-UHFFFAOYSA-N
XLogP3.34
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethyl-6-(4-methoxyanilino)-1,3-benzoxazole-4,7-dione?
The IUPAC name of 5-bromo-2-ethyl-6-(4-methoxyanilino)-1,3-benzoxazole-4,7-dione (CID 44610730) is 5-bromo-2-ethyl-6-(4-methoxyanilino)-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for 5-bromo-2-ethyl-6-(4-methoxyanilino)-1,3-benzoxazole-4,7-dione?
The canonical SMILES for 5-bromo-2-ethyl-6-(4-methoxyanilino)-1,3-benzoxazole-4,7-dione is CCc1nc2c(o1)C(=O)C(Nc1ccc(OC)cc1)=C(Br)C2=O.
What is the InChIKey of 5-bromo-2-ethyl-6-(4-methoxyanilino)-1,3-benzoxazole-4,7-dione?
The InChIKey is XKGJQQFDSUWJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4/c1-3-10-19-13-14(20)11(17)12(15(21)16(13)23-10)18-8-4-6-9(22-2)7-5-8/h4-7,18H,3H2,1-2H3.
What are the key properties of 5-bromo-2-ethyl-6-(4-methoxyanilino)-1,3-benzoxazole-4,7-dione?
5-bromo-2-ethyl-6-(4-methoxyanilino)-1,3-benzoxazole-4,7-dione has a molecular weight of 377.19 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethyl-6-(4-methoxyanilino)-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 44610730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).