2-bromo-1-(3-propylazulen-1-yl)ethanone

C15H15BrO — CID 10902381

IUPAC2-bromo-1-(3-propylazulen-1-yl)ethanone
SMILESCCCc1cc(C(=O)CBr)c2cccccc1-2
InChIInChI=1S/C15H15BrO/c1-2-6-11-9-14(15(17)10-16)13-8-5-3-4-7-12(11)13/h3-5,7-9H,2,6,10H2,1H3
InChIKeyNPPIQRXWNFIDLH-UHFFFAOYSA-N
MW291.19 g/mol
LogP4.32
Rot. Bonds4

About 2-bromo-1-(3-propylazulen-1-yl)ethanone

2-bromo-1-(3-propylazulen-1-yl)ethanone (PubChem CID 10902381) has the molecular formula C15H15BrO and a molecular weight of 291.19 g/mol. Its IUPAC name is 2-bromo-1-(3-propylazulen-1-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3-propylazulen-1-yl)ethanone
PubChem CID10902381
Molecular FormulaC15H15BrO
Molecular Weight291.19 g/mol
Exact Mass290.03
IUPAC Name2-bromo-1-(3-propylazulen-1-yl)ethanone
SMILESCCCc1cc(C(=O)CBr)c2cccccc1-2
InChIInChI=1S/C15H15BrO/c1-2-6-11-9-14(15(17)10-16)13-8-5-3-4-7-12(11)13/h3-5,7-9H,2,6,10H2,1H3
InChIKeyNPPIQRXWNFIDLH-UHFFFAOYSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-propylazulen-1-yl)ethanone?
The IUPAC name of 2-bromo-1-(3-propylazulen-1-yl)ethanone (CID 10902381) is 2-bromo-1-(3-propylazulen-1-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(3-propylazulen-1-yl)ethanone?
The canonical SMILES for 2-bromo-1-(3-propylazulen-1-yl)ethanone is CCCc1cc(C(=O)CBr)c2cccccc1-2.
What is the InChIKey of 2-bromo-1-(3-propylazulen-1-yl)ethanone?
The InChIKey is NPPIQRXWNFIDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO/c1-2-6-11-9-14(15(17)10-16)13-8-5-3-4-7-12(11)13/h3-5,7-9H,2,6,10H2,1H3.
What are the key properties of 2-bromo-1-(3-propylazulen-1-yl)ethanone?
2-bromo-1-(3-propylazulen-1-yl)ethanone has a molecular weight of 291.19 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-propylazulen-1-yl)ethanone is sourced from PubChem (CID 10902381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).