1-bromooct-7-yn-2-one

C8H11BrO — CID 46180063

IUPAC1-bromooct-7-yn-2-one
SMILESC#CCCCCC(=O)CBr
InChIInChI=1S/C8H11BrO/c1-2-3-4-5-6-8(10)7-9/h1H,3-7H2
InChIKeyBKRMITHAUPYGQH-UHFFFAOYSA-N
MW203.08 g/mol
LogP2.14
Rot. Bonds5

About 1-bromooct-7-yn-2-one

1-bromooct-7-yn-2-one (PubChem CID 46180063) has the molecular formula C8H11BrO and a molecular weight of 203.08 g/mol. Its IUPAC name is 1-bromooct-7-yn-2-one.

Molecular Properties

Compound Name1-bromooct-7-yn-2-one
PubChem CID46180063
Molecular FormulaC8H11BrO
Molecular Weight203.08 g/mol
Exact Mass202.00
IUPAC Name1-bromooct-7-yn-2-one
SMILESC#CCCCCC(=O)CBr
InChIInChI=1S/C8H11BrO/c1-2-3-4-5-6-8(10)7-9/h1H,3-7H2
InChIKeyBKRMITHAUPYGQH-UHFFFAOYSA-N
XLogP2.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.08
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromohept-6-yn-2-one
CID 46180062
nonadec-18-yn-8-one
CID 142782006
1-aminodec-9-yn-5-one
CID 116571970
1-aminonon-8-yn-4-one
CID 116553278
tetradec-13-ynamide
CID 19767571
heptadec-16-ynoic acid
CID 5312626
7-bromo-6-oxoheptanoic acid
CID 57379211
undec-10-ynoyl chloride
CID 15389915
dec-1-en-9-yn-5-one
CID 14265374
1-(methylamino)oct-7-yn-3-one
CID 116561124
N-hydroxyhept-6-ynamide
CID 71623064
1-bromooctan-2-one
CID 3015323

Frequently Asked Questions

What is the IUPAC name of 1-bromooct-7-yn-2-one?
The IUPAC name of 1-bromooct-7-yn-2-one (CID 46180063) is 1-bromooct-7-yn-2-one.
What is the SMILES notation for 1-bromooct-7-yn-2-one?
The canonical SMILES for 1-bromooct-7-yn-2-one is C#CCCCCC(=O)CBr.
What is the InChIKey of 1-bromooct-7-yn-2-one?
The InChIKey is BKRMITHAUPYGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO/c1-2-3-4-5-6-8(10)7-9/h1H,3-7H2.
What are the key properties of 1-bromooct-7-yn-2-one?
1-bromooct-7-yn-2-one has a molecular weight of 203.08 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromooct-7-yn-2-one is sourced from PubChem (CID 46180063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).