1,2,3-tribromo-4-(1-ethynoxyethoxy)benzene

C10H7Br3O2 — CID 70467554

IUPAC1,2,3-tribromo-4-(1-ethynoxyethoxy)benzene
SMILESC#COC(C)Oc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C10H7Br3O2/c1-3-14-6(2)15-8-5-4-7(11)9(12)10(8)13/h1,4-6H,2H3
InChIKeyDLEJPHPOVMVMPM-UHFFFAOYSA-N
MW398.88 g/mol
LogP4.31
Rot. Bonds3

About 1,2,3-tribromo-4-(1-ethynoxyethoxy)benzene

1,2,3-tribromo-4-(1-ethynoxyethoxy)benzene (PubChem CID 70467554) has the molecular formula C10H7Br3O2 and a molecular weight of 398.88 g/mol. Its IUPAC name is 1,2,3-tribromo-4-(1-ethynoxyethoxy)benzene.

Molecular Properties

Compound Name1,2,3-tribromo-4-(1-ethynoxyethoxy)benzene
PubChem CID70467554
Molecular FormulaC10H7Br3O2
Molecular Weight398.88 g/mol
Exact Mass395.80
IUPAC Name1,2,3-tribromo-4-(1-ethynoxyethoxy)benzene
SMILESC#COC(C)Oc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C10H7Br3O2/c1-3-14-6(2)15-8-5-4-7(11)9(12)10(8)13/h1,4-6H,2H3
InChIKeyDLEJPHPOVMVMPM-UHFFFAOYSA-N
XLogP4.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-tribromo-4-(1-ethynoxyethoxy)benzene?
The IUPAC name of 1,2,3-tribromo-4-(1-ethynoxyethoxy)benzene (CID 70467554) is 1,2,3-tribromo-4-(1-ethynoxyethoxy)benzene.
What is the SMILES notation for 1,2,3-tribromo-4-(1-ethynoxyethoxy)benzene?
The canonical SMILES for 1,2,3-tribromo-4-(1-ethynoxyethoxy)benzene is C#COC(C)Oc1ccc(Br)c(Br)c1Br.
What is the InChIKey of 1,2,3-tribromo-4-(1-ethynoxyethoxy)benzene?
The InChIKey is DLEJPHPOVMVMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br3O2/c1-3-14-6(2)15-8-5-4-7(11)9(12)10(8)13/h1,4-6H,2H3.
What are the key properties of 1,2,3-tribromo-4-(1-ethynoxyethoxy)benzene?
1,2,3-tribromo-4-(1-ethynoxyethoxy)benzene has a molecular weight of 398.88 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tribromo-4-(1-ethynoxyethoxy)benzene is sourced from PubChem (CID 70467554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).