1-bromo-2-hept-2-ynylbenzene

C13H15Br — CID 86241945

IUPAC1-bromo-2-hept-2-ynylbenzene
SMILESCCCCC#CCc1ccccc1Br
InChIInChI=1S/C13H15Br/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)14/h7-8,10-11H,2-4,9H2,1H3
InChIKeyKFTADQLZOFCXGS-UHFFFAOYSA-N
MW251.17 g/mol
LogP4.19
Rot. Bonds3

About 1-bromo-2-hept-2-ynylbenzene

1-bromo-2-hept-2-ynylbenzene (PubChem CID 86241945) has the molecular formula C13H15Br and a molecular weight of 251.17 g/mol. Its IUPAC name is 1-bromo-2-hept-2-ynylbenzene.

Molecular Properties

Compound Name1-bromo-2-hept-2-ynylbenzene
PubChem CID86241945
Molecular FormulaC13H15Br
Molecular Weight251.17 g/mol
Exact Mass250.04
IUPAC Name1-bromo-2-hept-2-ynylbenzene
SMILESCCCCC#CCc1ccccc1Br
InChIInChI=1S/C13H15Br/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)14/h7-8,10-11H,2-4,9H2,1H3
InChIKeyKFTADQLZOFCXGS-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.17
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-hept-2-ynylbenzene?
The IUPAC name of 1-bromo-2-hept-2-ynylbenzene (CID 86241945) is 1-bromo-2-hept-2-ynylbenzene.
What is the SMILES notation for 1-bromo-2-hept-2-ynylbenzene?
The canonical SMILES for 1-bromo-2-hept-2-ynylbenzene is CCCCC#CCc1ccccc1Br.
What is the InChIKey of 1-bromo-2-hept-2-ynylbenzene?
The InChIKey is KFTADQLZOFCXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)14/h7-8,10-11H,2-4,9H2,1H3.
What are the key properties of 1-bromo-2-hept-2-ynylbenzene?
1-bromo-2-hept-2-ynylbenzene has a molecular weight of 251.17 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-hept-2-ynylbenzene is sourced from PubChem (CID 86241945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).