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

C14H13BrO2 — CID 15195203

IUPAC3-bromo-2-methyl-5-propan-2-ylazulene-1,7-dione
SMILESCC1=C(Br)c2cc(C(C)C)cc(=O)cc2C1=O
InChIInChI=1S/C14H13BrO2/c1-7(2)9-4-10(16)6-12-11(5-9)13(15)8(3)14(12)17/h4-7H,1-3H3
InChIKeyAYXDQLHZALGITM-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.49
Rot. Bonds1

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

3-bromo-2-methyl-5-propan-2-ylazulene-1,7-dione (PubChem CID 15195203) has the molecular formula C14H13BrO2 and a molecular weight of 293.16 g/mol. Its IUPAC name is 3-bromo-2-methyl-5-propan-2-ylazulene-1,7-dione.

Molecular Properties

Compound Name3-bromo-2-methyl-5-propan-2-ylazulene-1,7-dione
PubChem CID15195203
Molecular FormulaC14H13BrO2
Molecular Weight293.16 g/mol
Exact Mass292.01
IUPAC Name3-bromo-2-methyl-5-propan-2-ylazulene-1,7-dione
SMILESCC1=C(Br)c2cc(C(C)C)cc(=O)cc2C1=O
InChIInChI=1S/C14H13BrO2/c1-7(2)9-4-10(16)6-12-11(5-9)13(15)8(3)14(12)17/h4-7H,1-3H3
InChIKeyAYXDQLHZALGITM-UHFFFAOYSA-N
XLogP3.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-5-propan-2-ylazulene-1,7-dione?
The IUPAC name of 3-bromo-2-methyl-5-propan-2-ylazulene-1,7-dione (CID 15195203) is 3-bromo-2-methyl-5-propan-2-ylazulene-1,7-dione.
What is the SMILES notation for 3-bromo-2-methyl-5-propan-2-ylazulene-1,7-dione?
The canonical SMILES for 3-bromo-2-methyl-5-propan-2-ylazulene-1,7-dione is CC1=C(Br)c2cc(C(C)C)cc(=O)cc2C1=O.
What is the InChIKey of 3-bromo-2-methyl-5-propan-2-ylazulene-1,7-dione?
The InChIKey is AYXDQLHZALGITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO2/c1-7(2)9-4-10(16)6-12-11(5-9)13(15)8(3)14(12)17/h4-7H,1-3H3.
What are the key properties of 3-bromo-2-methyl-5-propan-2-ylazulene-1,7-dione?
3-bromo-2-methyl-5-propan-2-ylazulene-1,7-dione has a molecular weight of 293.16 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-5-propan-2-ylazulene-1,7-dione is sourced from PubChem (CID 15195203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).