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

C9H8Br4 — CID 22164503

IUPAC1,2,3-tribromo-4-(2-bromopropyl)benzene
SMILESCC(Br)Cc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C9H8Br4/c1-5(10)4-6-2-3-7(11)9(13)8(6)12/h2-3,5H,4H2,1H3
InChIKeyMGWXPPYVJCJWGY-UHFFFAOYSA-N
MW435.78 g/mol
LogP5.30
Rot. Bonds2

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

1,2,3-tribromo-4-(2-bromopropyl)benzene (PubChem CID 22164503) has the molecular formula C9H8Br4 and a molecular weight of 435.78 g/mol. Its IUPAC name is 1,2,3-tribromo-4-(2-bromopropyl)benzene.

Molecular Properties

Compound Name1,2,3-tribromo-4-(2-bromopropyl)benzene
PubChem CID22164503
Molecular FormulaC9H8Br4
Molecular Weight435.78 g/mol
Exact Mass431.74
IUPAC Name1,2,3-tribromo-4-(2-bromopropyl)benzene
SMILESCC(Br)Cc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C9H8Br4/c1-5(10)4-6-2-3-7(11)9(13)8(6)12/h2-3,5H,4H2,1H3
InChIKeyMGWXPPYVJCJWGY-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.78
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,3,4-tribromophenyl)methyl]pyridin-1-ium
CID 13381025
1,2,3-tribromo-4-tetradecylbenzene
CID 22756067
1-bromo-4-(2-bromopropyl)benzene
CID 63017795
[4-bromo-2-(2-bromopropyl)phenyl]methanesulfinate
CID 174751669
1-(2-bromo-3,4-difluorophenyl)propan-2-amine
CID 117378215
(2S)-1-(2-bromo-3,4-difluorophenyl)propan-2-amine
CID 130658227
CID 174694051
CID 174694051
1-(2-bromopropyl)-4-propan-2-ylbenzene
CID 82254877
1,3-dibromo-2-fluoro-4-(fluoromethyl)benzene
CID 118824651
2-(2-bromopropyl)-5-nitrobenzonitrile
CID 115501767
1-(2,5-dibromophenyl)propan-2-amine
CID 84739331
1,2,3-tribromo-4-[2-(2,3-dibromo-4-nonylphenoxy)ethoxy]benzene
CID 67920198

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tribromo-4-(2-bromopropyl)benzene?
The IUPAC name of 1,2,3-tribromo-4-(2-bromopropyl)benzene (CID 22164503) is 1,2,3-tribromo-4-(2-bromopropyl)benzene.
What is the SMILES notation for 1,2,3-tribromo-4-(2-bromopropyl)benzene?
The canonical SMILES for 1,2,3-tribromo-4-(2-bromopropyl)benzene is CC(Br)Cc1ccc(Br)c(Br)c1Br.
What is the InChIKey of 1,2,3-tribromo-4-(2-bromopropyl)benzene?
The InChIKey is MGWXPPYVJCJWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br4/c1-5(10)4-6-2-3-7(11)9(13)8(6)12/h2-3,5H,4H2,1H3.
What are the key properties of 1,2,3-tribromo-4-(2-bromopropyl)benzene?
1,2,3-tribromo-4-(2-bromopropyl)benzene has a molecular weight of 435.78 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tribromo-4-(2-bromopropyl)benzene is sourced from PubChem (CID 22164503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).