1,3-dibromopropane;1,3-dichloropropane;1,3-diiodopropane

C9H18Br2Cl2I2 — CID 159359888

IUPAC1,3-dibromopropane;1,3-dichloropropane;1,3-diiodopropane
SMILESBrCCCBr.ClCCCCl.ICCCI
InChIInChI=1S/C3H6Br2.C3H6Cl2.C3H6I2/c3*4-2-1-3-5/h3*1-3H2
InChIKeyLIKBNNJGBSBXCS-UHFFFAOYSA-N
MW610.76 g/mol
LogP6.27
Rot. Bonds6

About 1,3-dibromopropane;1,3-dichloropropane;1,3-diiodopropane

1,3-dibromopropane;1,3-dichloropropane;1,3-diiodopropane (PubChem CID 159359888) has the molecular formula C9H18Br2Cl2I2 and a molecular weight of 610.76 g/mol. Its IUPAC name is 1,3-dibromopropane;1,3-dichloropropane;1,3-diiodopropane.

Molecular Properties

Compound Name1,3-dibromopropane;1,3-dichloropropane;1,3-diiodopropane
PubChem CID159359888
Molecular FormulaC9H18Br2Cl2I2
Molecular Weight610.76 g/mol
Exact Mass607.72
IUPAC Name1,3-dibromopropane;1,3-dichloropropane;1,3-diiodopropane
SMILESBrCCCBr.ClCCCCl.ICCCI
InChIInChI=1S/C3H6Br2.C3H6Cl2.C3H6I2/c3*4-2-1-3-5/h3*1-3H2
InChIKeyLIKBNNJGBSBXCS-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 57289617
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CID 11665662
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CID 88762079
2-(7-bromoheptanoyl)-2-(5-chloropentyl)-9-iodo-3-oxononanal
CID 173233769
1-chloro-3-[2-(3-iodopropoxy)ethoxy]propane
CID 137354399
1,11-diiodoundecane
CID 4060847
1,40-dibromotetracontane
CID 11614635
1,2-dibromoethane;1,2-dichloroethane;tetrachloromethane
CID 3041329
5-bromopentylcyclohexane;5-iodopentylcyclohexane
CID 160945423
alumane;1,8-dichlorooctane
CID 173313045
methyl 12-bromododecanoate;methyl 12-iodododecanoate
CID 161281247
1-chloropentane;ethane
CID 175284520

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromopropane;1,3-dichloropropane;1,3-diiodopropane?
The IUPAC name of 1,3-dibromopropane;1,3-dichloropropane;1,3-diiodopropane (CID 159359888) is 1,3-dibromopropane;1,3-dichloropropane;1,3-diiodopropane.
What is the SMILES notation for 1,3-dibromopropane;1,3-dichloropropane;1,3-diiodopropane?
The canonical SMILES for 1,3-dibromopropane;1,3-dichloropropane;1,3-diiodopropane is BrCCCBr.ClCCCCl.ICCCI.
What is the InChIKey of 1,3-dibromopropane;1,3-dichloropropane;1,3-diiodopropane?
The InChIKey is LIKBNNJGBSBXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6Br2.C3H6Cl2.C3H6I2/c3*4-2-1-3-5/h3*1-3H2.
What are the key properties of 1,3-dibromopropane;1,3-dichloropropane;1,3-diiodopropane?
1,3-dibromopropane;1,3-dichloropropane;1,3-diiodopropane has a molecular weight of 610.76 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromopropane;1,3-dichloropropane;1,3-diiodopropane is sourced from PubChem (CID 159359888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).