(2E,7E)-9-bromonona-2,7-dien-4-one

C9H13BrO — CID 143346548

IUPAC(2E,7E)-9-bromonona-2,7-dien-4-one
SMILESC/C=C/C(=O)CC/C=C/CBr
InChIInChI=1S/C9H13BrO/c1-2-6-9(11)7-4-3-5-8-10/h2-3,5-6H,4,7-8H2,1H3/b5-3+,6-2+
InChIKeyZMFJCHJDVGCGLU-BNNIKMIXSA-N
MW217.11 g/mol
LogP2.86
Rot. Bonds5

About (2E,7E)-9-bromonona-2,7-dien-4-one

(2E,7E)-9-bromonona-2,7-dien-4-one (PubChem CID 143346548) has the molecular formula C9H13BrO and a molecular weight of 217.11 g/mol. Its IUPAC name is (2E,7E)-9-bromonona-2,7-dien-4-one.

Molecular Properties

Compound Name(2E,7E)-9-bromonona-2,7-dien-4-one
PubChem CID143346548
Molecular FormulaC9H13BrO
Molecular Weight217.11 g/mol
Exact Mass216.01
IUPAC Name(2E,7E)-9-bromonona-2,7-dien-4-one
SMILESC/C=C/C(=O)CC/C=C/CBr
InChIInChI=1S/C9H13BrO/c1-2-6-9(11)7-4-3-5-8-10/h2-3,5-6H,4,7-8H2,1H3/b5-3+,6-2+
InChIKeyZMFJCHJDVGCGLU-BNNIKMIXSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,7E)-9-bromonona-2,7-dien-4-one?
The IUPAC name of (2E,7E)-9-bromonona-2,7-dien-4-one (CID 143346548) is (2E,7E)-9-bromonona-2,7-dien-4-one.
What is the SMILES notation for (2E,7E)-9-bromonona-2,7-dien-4-one?
The canonical SMILES for (2E,7E)-9-bromonona-2,7-dien-4-one is C/C=C/C(=O)CC/C=C/CBr.
What is the InChIKey of (2E,7E)-9-bromonona-2,7-dien-4-one?
The InChIKey is ZMFJCHJDVGCGLU-BNNIKMIXSA-N. The full InChI is InChI=1S/C9H13BrO/c1-2-6-9(11)7-4-3-5-8-10/h2-3,5-6H,4,7-8H2,1H3/b5-3+,6-2+.
What are the key properties of (2E,7E)-9-bromonona-2,7-dien-4-one?
(2E,7E)-9-bromonona-2,7-dien-4-one has a molecular weight of 217.11 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E)-9-bromonona-2,7-dien-4-one is sourced from PubChem (CID 143346548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).