1,2,4-tribromo-5-butoxybenzene

C10H11Br3O — CID 101293487

IUPAC1,2,4-tribromo-5-butoxybenzene
SMILESCCCCOc1cc(Br)c(Br)cc1Br
InChIInChI=1S/C10H11Br3O/c1-2-3-4-14-10-6-8(12)7(11)5-9(10)13/h5-6H,2-4H2,1H3
InChIKeyJAQWCLMWAVIUOM-UHFFFAOYSA-N
MW386.91 g/mol
LogP5.15
Rot. Bonds4

About 1,2,4-tribromo-5-butoxybenzene

1,2,4-tribromo-5-butoxybenzene (PubChem CID 101293487) has the molecular formula C10H11Br3O and a molecular weight of 386.91 g/mol. Its IUPAC name is 1,2,4-tribromo-5-butoxybenzene.

Molecular Properties

Compound Name1,2,4-tribromo-5-butoxybenzene
PubChem CID101293487
Molecular FormulaC10H11Br3O
Molecular Weight386.91 g/mol
Exact Mass383.84
IUPAC Name1,2,4-tribromo-5-butoxybenzene
SMILESCCCCOc1cc(Br)c(Br)cc1Br
InChIInChI=1S/C10H11Br3O/c1-2-3-4-14-10-6-8(12)7(11)5-9(10)13/h5-6H,2-4H2,1H3
InChIKeyJAQWCLMWAVIUOM-UHFFFAOYSA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.91
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1,2,4-tribromo-5-butoxybenzene 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

1,2-dibromo-4,5-didecoxybenzene
CID 71339465
1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene
CID 161271933
1,4-dibromo-2-butoxybenzene
CID 69260452
2,6,10-tribromo-3,7,11-trihexoxytriphenylene
CID 88922830
1-bromo-3-butoxy-2-methylbenzene
CID 148580780
2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile
CID 640270
3,6-dibromo-2,7-dioctoxy-9H-thioxanthene
CID 58849598
3,7-dibromo-2,8-dioctoxydibenzothiophene
CID 59835956
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
4-bromo-1,2-dibutoxybenzene
CID 10870333
2-bromo-4-butoxy-5-ethoxybenzaldehyde
CID 19578043

Frequently Asked Questions

What is the IUPAC name of 1,2,4-tribromo-5-butoxybenzene?
The IUPAC name of 1,2,4-tribromo-5-butoxybenzene (CID 101293487) is 1,2,4-tribromo-5-butoxybenzene.
What is the SMILES notation for 1,2,4-tribromo-5-butoxybenzene?
The canonical SMILES for 1,2,4-tribromo-5-butoxybenzene is CCCCOc1cc(Br)c(Br)cc1Br.
What is the InChIKey of 1,2,4-tribromo-5-butoxybenzene?
The InChIKey is JAQWCLMWAVIUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br3O/c1-2-3-4-14-10-6-8(12)7(11)5-9(10)13/h5-6H,2-4H2,1H3.
What are the key properties of 1,2,4-tribromo-5-butoxybenzene?
1,2,4-tribromo-5-butoxybenzene has a molecular weight of 386.91 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-tribromo-5-butoxybenzene is sourced from PubChem (CID 101293487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).