1-(4-bromobut-1-ynyl)-2-ethoxybenzene

C12H13BrO — CID 170465998

IUPAC1-(4-bromobut-1-ynyl)-2-ethoxybenzene
SMILESCCOc1ccccc1C#CCCBr
InChIInChI=1S/C12H13BrO/c1-2-14-12-9-4-3-7-11(12)8-5-6-10-13/h3-4,7,9H,2,6,10H2,1H3
InChIKeySDXGCGIUWYSNLH-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.22
Rot. Bonds3

About 1-(4-bromobut-1-ynyl)-2-ethoxybenzene

1-(4-bromobut-1-ynyl)-2-ethoxybenzene (PubChem CID 170465998) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is 1-(4-bromobut-1-ynyl)-2-ethoxybenzene.

Molecular Properties

Compound Name1-(4-bromobut-1-ynyl)-2-ethoxybenzene
PubChem CID170465998
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name1-(4-bromobut-1-ynyl)-2-ethoxybenzene
SMILESCCOc1ccccc1C#CCCBr
InChIInChI=1S/C12H13BrO/c1-2-14-12-9-4-3-7-11(12)8-5-6-10-13/h3-4,7,9H,2,6,10H2,1H3
InChIKeySDXGCGIUWYSNLH-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.22
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

6-(2-ethoxyphenyl)hex-5-yn-1-amine
CID 106208701
3-(2-ethoxyphenyl)-N-ethylprop-2-yn-1-amine
CID 114497836
1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene
CID 170465903
1-(3-bromoprop-1-ynyl)-2-methoxybenzene
CID 19973041
2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid
CID 170466678
1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene
CID 63418343
1-(3-bromopropyl)-2-ethoxybenzene
CID 18786539
1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene
CID 170457270
3-(4-bromobut-1-ynyl)-2-chloropyridine
CID 170465544
2-(4-bromobut-1-ynyl)-6-fluoroaniline
CID 170465773
1-(4-chlorobut-1-ynyl)-2-(cyclopentylmethoxy)benzene
CID 63418341
tert-butyl 2-(4-bromobut-1-ynyl)benzoate
CID 170467009

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobut-1-ynyl)-2-ethoxybenzene?
The IUPAC name of 1-(4-bromobut-1-ynyl)-2-ethoxybenzene (CID 170465998) is 1-(4-bromobut-1-ynyl)-2-ethoxybenzene.
What is the SMILES notation for 1-(4-bromobut-1-ynyl)-2-ethoxybenzene?
The canonical SMILES for 1-(4-bromobut-1-ynyl)-2-ethoxybenzene is CCOc1ccccc1C#CCCBr.
What is the InChIKey of 1-(4-bromobut-1-ynyl)-2-ethoxybenzene?
The InChIKey is SDXGCGIUWYSNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c1-2-14-12-9-4-3-7-11(12)8-5-6-10-13/h3-4,7,9H,2,6,10H2,1H3.
What are the key properties of 1-(4-bromobut-1-ynyl)-2-ethoxybenzene?
1-(4-bromobut-1-ynyl)-2-ethoxybenzene has a molecular weight of 253.14 g/mol, XLogP of 3.22, 3 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)-2-ethoxybenzene is sourced from PubChem (CID 170465998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).