8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione

C16H12BrNO4 — CID 10269988

IUPAC8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
SMILESCc1cc(C2C3=C(COC3=O)NC3=C2C(=O)OC3)ccc1Br
InChIInChI=1S/C16H12BrNO4/c1-7-4-8(2-3-9(7)17)12-13-10(5-21-15(13)19)18-11-6-22-16(20)14(11)12/h2-4,12,18H,5-6H2,1H3
InChIKeyVORIGXXBBRJGDW-UHFFFAOYSA-N
MW362.18 g/mol
LogP2.07
Rot. Bonds1

About 8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione

8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione (PubChem CID 10269988) has the molecular formula C16H12BrNO4 and a molecular weight of 362.18 g/mol. Its IUPAC name is 8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione.

Molecular Properties

Compound Name8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
PubChem CID10269988
Molecular FormulaC16H12BrNO4
Molecular Weight362.18 g/mol
Exact Mass360.99
IUPAC Name8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
SMILESCc1cc(C2C3=C(COC3=O)NC3=C2C(=O)OC3)ccc1Br
InChIInChI=1S/C16H12BrNO4/c1-7-4-8(2-3-9(7)17)12-13-10(5-21-15(13)19)18-11-6-22-16(20)14(11)12/h2-4,12,18H,5-6H2,1H3
InChIKeyVORIGXXBBRJGDW-UHFFFAOYSA-N
XLogP2.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
The IUPAC name of 8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione (CID 10269988) is 8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione.
What is the SMILES notation for 8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
The canonical SMILES for 8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione is Cc1cc(C2C3=C(COC3=O)NC3=C2C(=O)OC3)ccc1Br.
What is the InChIKey of 8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
The InChIKey is VORIGXXBBRJGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO4/c1-7-4-8(2-3-9(7)17)12-13-10(5-21-15(13)19)18-11-6-22-16(20)14(11)12/h2-4,12,18H,5-6H2,1H3.
What are the key properties of 8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione?
8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione has a molecular weight of 362.18 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione is sourced from PubChem (CID 10269988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).