2-(3-bromopropoxy)-5-chloro-1-iodo-3-methylbenzene

C10H11BrClIO — CID 58516586

IUPAC2-(3-bromopropoxy)-5-chloro-1-iodo-3-methylbenzene
SMILESCc1cc(Cl)cc(I)c1OCCCBr
InChIInChI=1S/C10H11BrClIO/c1-7-5-8(12)6-9(13)10(7)14-4-2-3-11/h5-6H,2-4H2,1H3
InChIKeyKFPMSSWWZNDEAA-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.42
Rot. Bonds4

About 2-(3-bromopropoxy)-5-chloro-1-iodo-3-methylbenzene

2-(3-bromopropoxy)-5-chloro-1-iodo-3-methylbenzene (PubChem CID 58516586) has the molecular formula C10H11BrClIO and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-(3-bromopropoxy)-5-chloro-1-iodo-3-methylbenzene.

Molecular Properties

Compound Name2-(3-bromopropoxy)-5-chloro-1-iodo-3-methylbenzene
PubChem CID58516586
Molecular FormulaC10H11BrClIO
Molecular Weight389.46 g/mol
Exact Mass387.87
IUPAC Name2-(3-bromopropoxy)-5-chloro-1-iodo-3-methylbenzene
SMILESCc1cc(Cl)cc(I)c1OCCCBr
InChIInChI=1S/C10H11BrClIO/c1-7-5-8(12)6-9(13)10(7)14-4-2-3-11/h5-6H,2-4H2,1H3
InChIKeyKFPMSSWWZNDEAA-UHFFFAOYSA-N
XLogP4.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropoxy)-5-chloro-1-iodo-3-methylbenzene?
The IUPAC name of 2-(3-bromopropoxy)-5-chloro-1-iodo-3-methylbenzene (CID 58516586) is 2-(3-bromopropoxy)-5-chloro-1-iodo-3-methylbenzene.
What is the SMILES notation for 2-(3-bromopropoxy)-5-chloro-1-iodo-3-methylbenzene?
The canonical SMILES for 2-(3-bromopropoxy)-5-chloro-1-iodo-3-methylbenzene is Cc1cc(Cl)cc(I)c1OCCCBr.
What is the InChIKey of 2-(3-bromopropoxy)-5-chloro-1-iodo-3-methylbenzene?
The InChIKey is KFPMSSWWZNDEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClIO/c1-7-5-8(12)6-9(13)10(7)14-4-2-3-11/h5-6H,2-4H2,1H3.
What are the key properties of 2-(3-bromopropoxy)-5-chloro-1-iodo-3-methylbenzene?
2-(3-bromopropoxy)-5-chloro-1-iodo-3-methylbenzene has a molecular weight of 389.46 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropoxy)-5-chloro-1-iodo-3-methylbenzene is sourced from PubChem (CID 58516586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).