bromobenzene;hepta-1,6-dien-4-one

C13H15BrO — CID 67847956

IUPACbromobenzene;hepta-1,6-dien-4-one
SMILESBrc1ccccc1.C=CCC(=O)CC=C
InChIInChI=1S/C7H10O.C6H5Br/c1-3-5-7(8)6-4-2;7-6-4-2-1-3-5-6/h3-4H,1-2,5-6H2;1-5H
InChIKeyFADQPSZAPFPWED-UHFFFAOYSA-N
MW267.17 g/mol
LogP4.16
Rot. Bonds4

About bromobenzene;hepta-1,6-dien-4-one

bromobenzene;hepta-1,6-dien-4-one (PubChem CID 67847956) has the molecular formula C13H15BrO and a molecular weight of 267.17 g/mol. Its IUPAC name is bromobenzene;hepta-1,6-dien-4-one.

Molecular Properties

Compound Namebromobenzene;hepta-1,6-dien-4-one
PubChem CID67847956
Molecular FormulaC13H15BrO
Molecular Weight267.17 g/mol
Exact Mass266.03
IUPAC Namebromobenzene;hepta-1,6-dien-4-one
SMILESBrc1ccccc1.C=CCC(=O)CC=C
InChIInChI=1S/C7H10O.C6H5Br/c1-3-5-7(8)6-4-2;7-6-4-2-1-3-5-6/h3-4H,1-2,5-6H2;1-5H
InChIKeyFADQPSZAPFPWED-UHFFFAOYSA-N
XLogP4.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromobenzene;hepta-1,6-dien-4-one?
The IUPAC name of bromobenzene;hepta-1,6-dien-4-one (CID 67847956) is bromobenzene;hepta-1,6-dien-4-one.
What is the SMILES notation for bromobenzene;hepta-1,6-dien-4-one?
The canonical SMILES for bromobenzene;hepta-1,6-dien-4-one is Brc1ccccc1.C=CCC(=O)CC=C.
What is the InChIKey of bromobenzene;hepta-1,6-dien-4-one?
The InChIKey is FADQPSZAPFPWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O.C6H5Br/c1-3-5-7(8)6-4-2;7-6-4-2-1-3-5-6/h3-4H,1-2,5-6H2;1-5H.
What are the key properties of bromobenzene;hepta-1,6-dien-4-one?
bromobenzene;hepta-1,6-dien-4-one has a molecular weight of 267.17 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;hepta-1,6-dien-4-one is sourced from PubChem (CID 67847956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).