1-bromo-4-(3-prop-2-ynoxyprop-1-ynyl)benzene

C12H9BrO — CID 87702091

IUPAC1-bromo-4-(3-prop-2-ynoxyprop-1-ynyl)benzene
SMILESC#CCOCC#Cc1ccc(Br)cc1
InChIInChI=1S/C12H9BrO/c1-2-9-14-10-3-4-11-5-7-12(13)8-6-11/h1,5-8H,9-10H2
InChIKeyJSFLXAFEOHPGLY-UHFFFAOYSA-N
MW249.11 g/mol
LogP2.45
Rot. Bonds2

About 1-bromo-4-(3-prop-2-ynoxyprop-1-ynyl)benzene

1-bromo-4-(3-prop-2-ynoxyprop-1-ynyl)benzene (PubChem CID 87702091) has the molecular formula C12H9BrO and a molecular weight of 249.11 g/mol. Its IUPAC name is 1-bromo-4-(3-prop-2-ynoxyprop-1-ynyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(3-prop-2-ynoxyprop-1-ynyl)benzene
PubChem CID87702091
Molecular FormulaC12H9BrO
Molecular Weight249.11 g/mol
Exact Mass247.98
IUPAC Name1-bromo-4-(3-prop-2-ynoxyprop-1-ynyl)benzene
SMILESC#CCOCC#Cc1ccc(Br)cc1
InChIInChI=1S/C12H9BrO/c1-2-9-14-10-3-4-11-5-7-12(13)8-6-11/h1,5-8H,9-10H2
InChIKeyJSFLXAFEOHPGLY-UHFFFAOYSA-N
XLogP2.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

Benzene, 1-bromo-4-ethynyl-
CID 136603
Methyl 3-(4-bromophenyl)prop-2-ynoate
CID 825797
1-Bromo-4-(1-propynyl)benzene
CID 575587
1-Bromo-4-(bromoethynyl)benzene
CID 12527808
(2E)-3-(4-bromophenyl)prop-2-en-1-ol
CID 11183465
1-Bromo-4-(but-3-yn-1-yl)benzene
CID 23202712
1-Bromo-4-(phenylethynyl)benzene
CID 290888
4-Bromo-1-ethynyl-2-fluorobenzene
CID 3526611
1-Bromo-4-ethynyl-2-fluorobenzene
CID 18952818
3-[(4-Bromophenyl)methylidene]oxetane
CID 172253529
[3-(Prop-2-ynyloxy)-prop-1-ynyl]-benzene
CID 3500025
1-Bromo-4-(3,3-dimethyl-1-butyn-1-yl)benzene
CID 10633607

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(3-prop-2-ynoxyprop-1-ynyl)benzene?
The IUPAC name of 1-bromo-4-(3-prop-2-ynoxyprop-1-ynyl)benzene (CID 87702091) is 1-bromo-4-(3-prop-2-ynoxyprop-1-ynyl)benzene.
What is the SMILES notation for 1-bromo-4-(3-prop-2-ynoxyprop-1-ynyl)benzene?
The canonical SMILES for 1-bromo-4-(3-prop-2-ynoxyprop-1-ynyl)benzene is C#CCOCC#Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(3-prop-2-ynoxyprop-1-ynyl)benzene?
The InChIKey is JSFLXAFEOHPGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO/c1-2-9-14-10-3-4-11-5-7-12(13)8-6-11/h1,5-8H,9-10H2.
What are the key properties of 1-bromo-4-(3-prop-2-ynoxyprop-1-ynyl)benzene?
1-bromo-4-(3-prop-2-ynoxyprop-1-ynyl)benzene has a molecular weight of 249.11 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(3-prop-2-ynoxyprop-1-ynyl)benzene is sourced from PubChem (CID 87702091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).