2-(4-bromo-2-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one

C17H12BrNO4 — CID 156672413

IUPAC2-(4-bromo-2-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
SMILESCc1cc(Br)ccc1-c1nc2cc3c(cc2c(=O)o1)OCCO3
InChIInChI=1S/C17H12BrNO4/c1-9-6-10(18)2-3-11(9)16-19-13-8-15-14(21-4-5-22-15)7-12(13)17(20)23-16/h2-3,6-8H,4-5H2,1H3
InChIKeyCZVDLRGNQHIHLX-UHFFFAOYSA-N
MW374.19 g/mol
LogP3.70
Rot. Bonds1

About 2-(4-bromo-2-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one

2-(4-bromo-2-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one (PubChem CID 156672413) has the molecular formula C17H12BrNO4 and a molecular weight of 374.19 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
PubChem CID156672413
Molecular FormulaC17H12BrNO4
Molecular Weight374.19 g/mol
Exact Mass372.99
IUPAC Name2-(4-bromo-2-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
SMILESCc1cc(Br)ccc1-c1nc2cc3c(cc2c(=O)o1)OCCO3
InChIInChI=1S/C17H12BrNO4/c1-9-6-10(18)2-3-11(9)16-19-13-8-15-14(21-4-5-22-15)7-12(13)17(20)23-16/h2-3,6-8H,4-5H2,1H3
InChIKeyCZVDLRGNQHIHLX-UHFFFAOYSA-N
XLogP3.70
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-bromo-2-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one (CID 156672413) is 2-(4-bromo-2-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one is Cc1cc(Br)ccc1-c1nc2cc3c(cc2c(=O)o1)OCCO3.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one?
The InChIKey is CZVDLRGNQHIHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4/c1-9-6-10(18)2-3-11(9)16-19-13-8-15-14(21-4-5-22-15)7-12(13)17(20)23-16/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one?
2-(4-bromo-2-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one has a molecular weight of 374.19 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one is sourced from PubChem (CID 156672413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).