3-bromo-5-propan-2-ylazulene-1,7-dione

C13H11BrO2 — CID 15195197

IUPAC3-bromo-5-propan-2-ylazulene-1,7-dione
SMILESCC(C)c1cc2c(cc(=O)c1)C(=O)C=C2Br
InChIInChI=1S/C13H11BrO2/c1-7(2)8-3-9(15)5-11-10(4-8)12(14)6-13(11)16/h3-7H,1-2H3
InChIKeyBXLNNCGEGSBSON-UHFFFAOYSA-N
MW279.13 g/mol
LogP3.10
Rot. Bonds1

About 3-bromo-5-propan-2-ylazulene-1,7-dione

3-bromo-5-propan-2-ylazulene-1,7-dione (PubChem CID 15195197) has the molecular formula C13H11BrO2 and a molecular weight of 279.13 g/mol. Its IUPAC name is 3-bromo-5-propan-2-ylazulene-1,7-dione.

Molecular Properties

Compound Name3-bromo-5-propan-2-ylazulene-1,7-dione
PubChem CID15195197
Molecular FormulaC13H11BrO2
Molecular Weight279.13 g/mol
Exact Mass277.99
IUPAC Name3-bromo-5-propan-2-ylazulene-1,7-dione
SMILESCC(C)c1cc2c(cc(=O)c1)C(=O)C=C2Br
InChIInChI=1S/C13H11BrO2/c1-7(2)8-3-9(15)5-11-10(4-8)12(14)6-13(11)16/h3-7H,1-2H3
InChIKeyBXLNNCGEGSBSON-UHFFFAOYSA-N
XLogP3.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-propan-2-ylazulene-1,7-dione?
The IUPAC name of 3-bromo-5-propan-2-ylazulene-1,7-dione (CID 15195197) is 3-bromo-5-propan-2-ylazulene-1,7-dione.
What is the SMILES notation for 3-bromo-5-propan-2-ylazulene-1,7-dione?
The canonical SMILES for 3-bromo-5-propan-2-ylazulene-1,7-dione is CC(C)c1cc2c(cc(=O)c1)C(=O)C=C2Br.
What is the InChIKey of 3-bromo-5-propan-2-ylazulene-1,7-dione?
The InChIKey is BXLNNCGEGSBSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2/c1-7(2)8-3-9(15)5-11-10(4-8)12(14)6-13(11)16/h3-7H,1-2H3.
What are the key properties of 3-bromo-5-propan-2-ylazulene-1,7-dione?
3-bromo-5-propan-2-ylazulene-1,7-dione has a molecular weight of 279.13 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-propan-2-ylazulene-1,7-dione is sourced from PubChem (CID 15195197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).