1-[2-(4-bromophenoxy)ethyl]-8-chloro-3,1-benzoxazine-2,4-dione

C16H11BrClNO4 — CID 18803605

IUPAC1-[2-(4-bromophenoxy)ethyl]-8-chloro-3,1-benzoxazine-2,4-dione
SMILESO=c1oc(=O)n(CCOc2ccc(Br)cc2)c2c(Cl)cccc12
InChIInChI=1S/C16H11BrClNO4/c17-10-4-6-11(7-5-10)22-9-8-19-14-12(2-1-3-13(14)18)15(20)23-16(19)21/h1-7H,8-9H2
InChIKeyXTJWANIDYURDLL-UHFFFAOYSA-N
MW396.62 g/mol
LogP3.45
Rot. Bonds4

About 1-[2-(4-bromophenoxy)ethyl]-8-chloro-3,1-benzoxazine-2,4-dione

1-[2-(4-bromophenoxy)ethyl]-8-chloro-3,1-benzoxazine-2,4-dione (PubChem CID 18803605) has the molecular formula C16H11BrClNO4 and a molecular weight of 396.62 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-8-chloro-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-8-chloro-3,1-benzoxazine-2,4-dione
PubChem CID18803605
Molecular FormulaC16H11BrClNO4
Molecular Weight396.62 g/mol
Exact Mass394.96
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-8-chloro-3,1-benzoxazine-2,4-dione
SMILESO=c1oc(=O)n(CCOc2ccc(Br)cc2)c2c(Cl)cccc12
InChIInChI=1S/C16H11BrClNO4/c17-10-4-6-11(7-5-10)22-9-8-19-14-12(2-1-3-13(14)18)15(20)23-16(19)21/h1-7H,8-9H2
InChIKeyXTJWANIDYURDLL-UHFFFAOYSA-N
XLogP3.45
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-8-chloro-3,1-benzoxazine-2,4-dione?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-8-chloro-3,1-benzoxazine-2,4-dione (CID 18803605) is 1-[2-(4-bromophenoxy)ethyl]-8-chloro-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-8-chloro-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-8-chloro-3,1-benzoxazine-2,4-dione is O=c1oc(=O)n(CCOc2ccc(Br)cc2)c2c(Cl)cccc12.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-8-chloro-3,1-benzoxazine-2,4-dione?
The InChIKey is XTJWANIDYURDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNO4/c17-10-4-6-11(7-5-10)22-9-8-19-14-12(2-1-3-13(14)18)15(20)23-16(19)21/h1-7H,8-9H2.
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-8-chloro-3,1-benzoxazine-2,4-dione?
1-[2-(4-bromophenoxy)ethyl]-8-chloro-3,1-benzoxazine-2,4-dione has a molecular weight of 396.62 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-8-chloro-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 18803605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).