1-bromo-3-non-1-ynylbenzene

C15H19Br — CID 155367802

IUPAC1-bromo-3-non-1-ynylbenzene
SMILESCCCCCCCC#Cc1cccc(Br)c1
InChIInChI=1S/C15H19Br/c1-2-3-4-5-6-7-8-10-14-11-9-12-15(16)13-14/h9,11-13H,2-7H2,1H3
InChIKeyOSYCNHWSXWERMB-UHFFFAOYSA-N
MW279.22 g/mol
LogP5.16
Rot. Bonds5

About 1-bromo-3-non-1-ynylbenzene

1-bromo-3-non-1-ynylbenzene (PubChem CID 155367802) has the molecular formula C15H19Br and a molecular weight of 279.22 g/mol. Its IUPAC name is 1-bromo-3-non-1-ynylbenzene.

Molecular Properties

Compound Name1-bromo-3-non-1-ynylbenzene
PubChem CID155367802
Molecular FormulaC15H19Br
Molecular Weight279.22 g/mol
Exact Mass278.07
IUPAC Name1-bromo-3-non-1-ynylbenzene
SMILESCCCCCCCC#Cc1cccc(Br)c1
InChIInChI=1S/C15H19Br/c1-2-3-4-5-6-7-8-10-14-11-9-12-15(16)13-14/h9,11-13H,2-7H2,1H3
InChIKeyOSYCNHWSXWERMB-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.22
LogP ≤ 55.16
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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Related Compounds

1-bromo-3-hex-1-ynylbenzene
CID 101374896
tridec-1-ynylbenzene
CID 19991064
ethane;non-1-ynylbenzene
CID 143616673
1-bromo-3-(4-fluorobut-1-ynyl)benzene
CID 57435876
3-hex-1-ynylbenzonitrile
CID 86099197
1-bromo-3-(3-iodoprop-1-ynyl)benzene
CID 91874993
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285
1-docos-1-ynyl-3-[1-(3-docos-1-ynylphenyl)-3-methylundecyl]benzene
CID 173180854
butane;oxido-oxo-(3-tridec-1-ynylphenoxy)phosphanium
CID 22420317
5-N,6-N-bis(3-hexacos-1-ynylphenyl)tetradecane-5,6-diimine;nickel
CID 87911699
4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421
4-(3-hexoxyphenyl)but-3-yn-1-ol
CID 54923468

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-non-1-ynylbenzene?
The IUPAC name of 1-bromo-3-non-1-ynylbenzene (CID 155367802) is 1-bromo-3-non-1-ynylbenzene.
What is the SMILES notation for 1-bromo-3-non-1-ynylbenzene?
The canonical SMILES for 1-bromo-3-non-1-ynylbenzene is CCCCCCCC#Cc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-non-1-ynylbenzene?
The InChIKey is OSYCNHWSXWERMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br/c1-2-3-4-5-6-7-8-10-14-11-9-12-15(16)13-14/h9,11-13H,2-7H2,1H3.
What are the key properties of 1-bromo-3-non-1-ynylbenzene?
1-bromo-3-non-1-ynylbenzene has a molecular weight of 279.22 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-non-1-ynylbenzene is sourced from PubChem (CID 155367802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).