6-bromo-1-[2-(2,3-dimethylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione

C18H16BrNO4 — CID 18802931

IUPAC6-bromo-1-[2-(2,3-dimethylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione
SMILESCc1cccc(OCCn2c(=O)oc(=O)c3cc(Br)ccc32)c1C
InChIInChI=1S/C18H16BrNO4/c1-11-4-3-5-16(12(11)2)23-9-8-20-15-7-6-13(19)10-14(15)17(21)24-18(20)22/h3-7,10H,8-9H2,1-2H3
InChIKeyPBWGXJXKAKCRDX-UHFFFAOYSA-N
MW390.23 g/mol
LogP3.41
Rot. Bonds4

About 6-bromo-1-[2-(2,3-dimethylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione

6-bromo-1-[2-(2,3-dimethylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione (PubChem CID 18802931) has the molecular formula C18H16BrNO4 and a molecular weight of 390.23 g/mol. Its IUPAC name is 6-bromo-1-[2-(2,3-dimethylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6-bromo-1-[2-(2,3-dimethylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione
PubChem CID18802931
Molecular FormulaC18H16BrNO4
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name6-bromo-1-[2-(2,3-dimethylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione
SMILESCc1cccc(OCCn2c(=O)oc(=O)c3cc(Br)ccc32)c1C
InChIInChI=1S/C18H16BrNO4/c1-11-4-3-5-16(12(11)2)23-9-8-20-15-7-6-13(19)10-14(15)17(21)24-18(20)22/h3-7,10H,8-9H2,1-2H3
InChIKeyPBWGXJXKAKCRDX-UHFFFAOYSA-N
XLogP3.41
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[2-(2,3-dimethylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6-bromo-1-[2-(2,3-dimethylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione (CID 18802931) is 6-bromo-1-[2-(2,3-dimethylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6-bromo-1-[2-(2,3-dimethylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6-bromo-1-[2-(2,3-dimethylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione is Cc1cccc(OCCn2c(=O)oc(=O)c3cc(Br)ccc32)c1C.
What is the InChIKey of 6-bromo-1-[2-(2,3-dimethylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione?
The InChIKey is PBWGXJXKAKCRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO4/c1-11-4-3-5-16(12(11)2)23-9-8-20-15-7-6-13(19)10-14(15)17(21)24-18(20)22/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 6-bromo-1-[2-(2,3-dimethylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione?
6-bromo-1-[2-(2,3-dimethylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione has a molecular weight of 390.23 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[2-(2,3-dimethylphenoxy)ethyl]-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 18802931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).