1-bromohept-6-ynylbenzene

C13H15Br — CID 64506326

IUPAC1-bromohept-6-ynylbenzene
SMILESC#CCCCCC(Br)c1ccccc1
InChIInChI=1S/C13H15Br/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h1,5-7,9-10,13H,3-4,8,11H2
InChIKeyATRKQZRUBJDZRX-UHFFFAOYSA-N
MW251.17 g/mol
LogP4.32
Rot. Bonds5

About 1-bromohept-6-ynylbenzene

1-bromohept-6-ynylbenzene (PubChem CID 64506326) has the molecular formula C13H15Br and a molecular weight of 251.17 g/mol. Its IUPAC name is 1-bromohept-6-ynylbenzene.

Molecular Properties

Compound Name1-bromohept-6-ynylbenzene
PubChem CID64506326
Molecular FormulaC13H15Br
Molecular Weight251.17 g/mol
Exact Mass250.04
IUPAC Name1-bromohept-6-ynylbenzene
SMILESC#CCCCCC(Br)c1ccccc1
InChIInChI=1S/C13H15Br/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h1,5-7,9-10,13H,3-4,8,11H2
InChIKeyATRKQZRUBJDZRX-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.17
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

Analyze 1-bromohept-6-ynylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-bromo-6-methoxyhexyl)benzene
CID 64508790
1-bromohex-5-enylbenzene
CID 13296849
5-bromo-5-phenylpentanoic acid
CID 174858341
(1-bromo-6-methylhept-6-enyl)benzene
CID 114477375
2-phenylhept-6-ynoic acid
CID 81008410
(1S)-1-phenylpent-4-yn-1-ol
CID 174532036
1-(5,6-diphenylheptyl)-4-hex-5-ynoxybenzene
CID 158783637
[(1R)-1-bromo-3-methoxypropyl]benzene
CID 129389905
(1-bromo-4-tert-butylsulfonylbutyl)benzene
CID 106729114
1-bromoprop-2-ynylbenzene
CID 14359223
N-(2-methoxy-1-phenylethyl)hex-5-yn-1-amine
CID 106209643
N-hex-5-ynyl-3,3-dimethyl-1-phenylbutan-1-amine
CID 106209698

Frequently Asked Questions

What is the IUPAC name of 1-bromohept-6-ynylbenzene?
The IUPAC name of 1-bromohept-6-ynylbenzene (CID 64506326) is 1-bromohept-6-ynylbenzene.
What is the SMILES notation for 1-bromohept-6-ynylbenzene?
The canonical SMILES for 1-bromohept-6-ynylbenzene is C#CCCCCC(Br)c1ccccc1.
What is the InChIKey of 1-bromohept-6-ynylbenzene?
The InChIKey is ATRKQZRUBJDZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h1,5-7,9-10,13H,3-4,8,11H2.
What are the key properties of 1-bromohept-6-ynylbenzene?
1-bromohept-6-ynylbenzene has a molecular weight of 251.17 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromohept-6-ynylbenzene is sourced from PubChem (CID 64506326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).