9-(3-bromo-4-methylphenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione

C18H16BrNO4 — CID 18001004

IUPAC9-(3-bromo-4-methylphenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
SMILESCc1ccc(C2C3=C(COCC3=O)NC3=C2C(=O)COC3)cc1Br
InChIInChI=1S/C18H16BrNO4/c1-9-2-3-10(4-11(9)19)16-17-12(5-23-7-14(17)21)20-13-6-24-8-15(22)18(13)16/h2-4,16,20H,5-8H2,1H3
InChIKeySXCCTXWEPPLMML-UHFFFAOYSA-N
MW390.23 g/mol
LogP2.15
Rot. Bonds1

About 9-(3-bromo-4-methylphenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione

9-(3-bromo-4-methylphenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione (PubChem CID 18001004) has the molecular formula C18H16BrNO4 and a molecular weight of 390.23 g/mol. Its IUPAC name is 9-(3-bromo-4-methylphenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione.

Molecular Properties

Compound Name9-(3-bromo-4-methylphenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
PubChem CID18001004
Molecular FormulaC18H16BrNO4
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name9-(3-bromo-4-methylphenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
SMILESCc1ccc(C2C3=C(COCC3=O)NC3=C2C(=O)COC3)cc1Br
InChIInChI=1S/C18H16BrNO4/c1-9-2-3-10(4-11(9)19)16-17-12(5-23-7-14(17)21)20-13-6-24-8-15(22)18(13)16/h2-4,16,20H,5-8H2,1H3
InChIKeySXCCTXWEPPLMML-UHFFFAOYSA-N
XLogP2.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-4-methylphenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The IUPAC name of 9-(3-bromo-4-methylphenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione (CID 18001004) is 9-(3-bromo-4-methylphenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione.
What is the SMILES notation for 9-(3-bromo-4-methylphenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The canonical SMILES for 9-(3-bromo-4-methylphenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione is Cc1ccc(C2C3=C(COCC3=O)NC3=C2C(=O)COC3)cc1Br.
What is the InChIKey of 9-(3-bromo-4-methylphenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The InChIKey is SXCCTXWEPPLMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO4/c1-9-2-3-10(4-11(9)19)16-17-12(5-23-7-14(17)21)20-13-6-24-8-15(22)18(13)16/h2-4,16,20H,5-8H2,1H3.
What are the key properties of 9-(3-bromo-4-methylphenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
9-(3-bromo-4-methylphenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione has a molecular weight of 390.23 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4-methylphenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione is sourced from PubChem (CID 18001004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).