1,2,3-tribromo-4-propoxybenzene

C9H9Br3O — CID 70578874

IUPAC1,2,3-tribromo-4-propoxybenzene
SMILESCCCOc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C9H9Br3O/c1-2-5-13-7-4-3-6(10)8(11)9(7)12/h3-4H,2,5H2,1H3
InChIKeyLXTKOAJDXOYIAM-UHFFFAOYSA-N
MW372.88 g/mol
LogP4.76
Rot. Bonds3

About 1,2,3-tribromo-4-propoxybenzene

1,2,3-tribromo-4-propoxybenzene (PubChem CID 70578874) has the molecular formula C9H9Br3O and a molecular weight of 372.88 g/mol. Its IUPAC name is 1,2,3-tribromo-4-propoxybenzene.

Molecular Properties

Compound Name1,2,3-tribromo-4-propoxybenzene
PubChem CID70578874
Molecular FormulaC9H9Br3O
Molecular Weight372.88 g/mol
Exact Mass369.82
IUPAC Name1,2,3-tribromo-4-propoxybenzene
SMILESCCCOc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C9H9Br3O/c1-2-5-13-7-4-3-6(10)8(11)9(7)12/h3-4H,2,5H2,1H3
InChIKeyLXTKOAJDXOYIAM-UHFFFAOYSA-N
XLogP4.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3-tribromo-4-hexoxybenzene
CID 19820105
1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene
CID 67920198
CID 175292296
CID 175292296
1-bromo-3-fluoro-2-methyl-4-propoxybenzene
CID 146811600
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
1-bromo-2-fluoro-3-methylsulfanyl-4-propoxybenzene
CID 164893480
(2-bromo-3-propoxyphenyl)methanamine
CID 151857496
(2-bromo-3-propoxyphenyl)methanol
CID 118270127
1-bromo-2,3-dipropoxybenzene
CID 91157628
2-bromo-3-(dibromomethyl)-1,4-dihexoxybenzene
CID 141472485
2-bromo-3-propoxybenzonitrile
CID 172915392
1-bromo-2-chloro-3-propoxybenzene
CID 126752460

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tribromo-4-propoxybenzene?
The IUPAC name of 1,2,3-tribromo-4-propoxybenzene (CID 70578874) is 1,2,3-tribromo-4-propoxybenzene.
What is the SMILES notation for 1,2,3-tribromo-4-propoxybenzene?
The canonical SMILES for 1,2,3-tribromo-4-propoxybenzene is CCCOc1ccc(Br)c(Br)c1Br.
What is the InChIKey of 1,2,3-tribromo-4-propoxybenzene?
The InChIKey is LXTKOAJDXOYIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br3O/c1-2-5-13-7-4-3-6(10)8(11)9(7)12/h3-4H,2,5H2,1H3.
What are the key properties of 1,2,3-tribromo-4-propoxybenzene?
1,2,3-tribromo-4-propoxybenzene has a molecular weight of 372.88 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tribromo-4-propoxybenzene is sourced from PubChem (CID 70578874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).