11-bromo-19-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,15,17-octaene

C19H13BrO2 — CID 148656972

IUPAC11-bromo-19-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,15,17-octaene
SMILESCC12C=CC=CC1c1cc(Br)c3oc4ccccc4c3c1O2
InChIInChI=1S/C19H13BrO2/c1-19-9-5-4-7-13(19)12-10-14(20)18-16(17(12)22-19)11-6-2-3-8-15(11)21-18/h2-10,13H,1H3
InChIKeyNNASUKRRMNYBAU-UHFFFAOYSA-N
MW353.22 g/mol
LogP5.71
Rot. Bonds

About 11-bromo-19-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,15,17-octaene

11-bromo-19-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,15,17-octaene (PubChem CID 148656972) has the molecular formula C19H13BrO2 and a molecular weight of 353.22 g/mol. Its IUPAC name is 11-bromo-19-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,15,17-octaene.

Molecular Properties

Compound Name11-bromo-19-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,15,17-octaene
PubChem CID148656972
Molecular FormulaC19H13BrO2
Molecular Weight353.22 g/mol
Exact Mass352.01
IUPAC Name11-bromo-19-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,15,17-octaene
SMILESCC12C=CC=CC1c1cc(Br)c3oc4ccccc4c3c1O2
InChIInChI=1S/C19H13BrO2/c1-19-9-5-4-7-13(19)12-10-14(20)18-16(17(12)22-19)11-6-2-3-8-15(11)21-18/h2-10,13H,1H3
InChIKeyNNASUKRRMNYBAU-UHFFFAOYSA-N
XLogP5.71
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.22
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-19-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,15,17-octaene?
The IUPAC name of 11-bromo-19-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,15,17-octaene (CID 148656972) is 11-bromo-19-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,15,17-octaene.
What is the SMILES notation for 11-bromo-19-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,15,17-octaene?
The canonical SMILES for 11-bromo-19-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,15,17-octaene is CC12C=CC=CC1c1cc(Br)c3oc4ccccc4c3c1O2.
What is the InChIKey of 11-bromo-19-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,15,17-octaene?
The InChIKey is NNASUKRRMNYBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrO2/c1-19-9-5-4-7-13(19)12-10-14(20)18-16(17(12)22-19)11-6-2-3-8-15(11)21-18/h2-10,13H,1H3.
What are the key properties of 11-bromo-19-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,15,17-octaene?
11-bromo-19-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,15,17-octaene has a molecular weight of 353.22 g/mol, XLogP of 5.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-19-methyl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,15,17-octaene is sourced from PubChem (CID 148656972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).