1-(4-bromobut-1-ynyl)-3-methoxybenzene

C11H11BrO — CID 170465696

IUPAC1-(4-bromobut-1-ynyl)-3-methoxybenzene
SMILESCOc1cccc(C#CCCBr)c1
InChIInChI=1S/C11H11BrO/c1-13-11-7-4-6-10(9-11)5-2-3-8-12/h4,6-7,9H,3,8H2,1H3
InChIKeyVPJKVCDEEWGAIF-UHFFFAOYSA-N
MW239.11 g/mol
LogP2.83
Rot. Bonds2

About 1-(4-bromobut-1-ynyl)-3-methoxybenzene

1-(4-bromobut-1-ynyl)-3-methoxybenzene (PubChem CID 170465696) has the molecular formula C11H11BrO and a molecular weight of 239.11 g/mol. Its IUPAC name is 1-(4-bromobut-1-ynyl)-3-methoxybenzene.

Molecular Properties

Compound Name1-(4-bromobut-1-ynyl)-3-methoxybenzene
PubChem CID170465696
Molecular FormulaC11H11BrO
Molecular Weight239.11 g/mol
Exact Mass238.00
IUPAC Name1-(4-bromobut-1-ynyl)-3-methoxybenzene
SMILESCOc1cccc(C#CCCBr)c1
InChIInChI=1S/C11H11BrO/c1-13-11-7-4-6-10(9-11)5-2-3-8-12/h4,6-7,9H,3,8H2,1H3
InChIKeyVPJKVCDEEWGAIF-UHFFFAOYSA-N
XLogP2.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methoxyphenyl)pent-4-yn-1-ol
CID 112554273
5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
CID 170457244
5-(3-methoxyphenyl)pent-4-ynoic acid
CID 83700907
3-(3-methoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75365696
N,N-diethyl-3-(3-methoxyphenyl)prop-2-yn-1-amine
CID 11586570
1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene
CID 170457243
1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene
CID 170465946
3-(4-bromobut-1-ynyl)-5-methoxyaniline
CID 170466174
1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene
CID 170457270
methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170457247
2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene
CID 171920371
[3-(4-bromobut-1-ynyl)phenyl]hydrazine
CID 170465742

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobut-1-ynyl)-3-methoxybenzene?
The IUPAC name of 1-(4-bromobut-1-ynyl)-3-methoxybenzene (CID 170465696) is 1-(4-bromobut-1-ynyl)-3-methoxybenzene.
What is the SMILES notation for 1-(4-bromobut-1-ynyl)-3-methoxybenzene?
The canonical SMILES for 1-(4-bromobut-1-ynyl)-3-methoxybenzene is COc1cccc(C#CCCBr)c1.
What is the InChIKey of 1-(4-bromobut-1-ynyl)-3-methoxybenzene?
The InChIKey is VPJKVCDEEWGAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO/c1-13-11-7-4-6-10(9-11)5-2-3-8-12/h4,6-7,9H,3,8H2,1H3.
What are the key properties of 1-(4-bromobut-1-ynyl)-3-methoxybenzene?
1-(4-bromobut-1-ynyl)-3-methoxybenzene has a molecular weight of 239.11 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobut-1-ynyl)-3-methoxybenzene is sourced from PubChem (CID 170465696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).