pentane;toluene;dihydrochloride

C12H22Cl2 — CID 174930487

IUPACpentane;toluene;dihydrochloride
SMILESCCCCC.Cc1ccccc1.Cl.Cl
InChIInChI=1S/C7H8.C5H12.2ClH/c1-7-5-3-2-4-6-7;1-3-5-4-2;;/h2-6H,1H3;3-5H2,1-2H3;2*1H
InChIKeyIORAGAXDQIVDAG-UHFFFAOYSA-N
MW237.21 g/mol
LogP5.04
Rot. Bonds2

About pentane;toluene;dihydrochloride

pentane;toluene;dihydrochloride (PubChem CID 174930487) has the molecular formula C12H22Cl2 and a molecular weight of 237.21 g/mol. Its IUPAC name is pentane;toluene;dihydrochloride.

Molecular Properties

Compound Namepentane;toluene;dihydrochloride
PubChem CID174930487
Molecular FormulaC12H22Cl2
Molecular Weight237.21 g/mol
Exact Mass236.11
IUPAC Namepentane;toluene;dihydrochloride
SMILESCCCCC.Cc1ccccc1.Cl.Cl
InChIInChI=1S/C7H8.C5H12.2ClH/c1-7-5-3-2-4-6-7;1-3-5-4-2;;/h2-6H,1H3;3-5H2,1-2H3;2*1H
InChIKeyIORAGAXDQIVDAG-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500237.21
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of pentane;toluene;dihydrochloride?
The IUPAC name of pentane;toluene;dihydrochloride (CID 174930487) is pentane;toluene;dihydrochloride.
What is the SMILES notation for pentane;toluene;dihydrochloride?
The canonical SMILES for pentane;toluene;dihydrochloride is CCCCC.Cc1ccccc1.Cl.Cl.
What is the InChIKey of pentane;toluene;dihydrochloride?
The InChIKey is IORAGAXDQIVDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C5H12.2ClH/c1-7-5-3-2-4-6-7;1-3-5-4-2;;/h2-6H,1H3;3-5H2,1-2H3;2*1H.
What are the key properties of pentane;toluene;dihydrochloride?
pentane;toluene;dihydrochloride has a molecular weight of 237.21 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentane;toluene;dihydrochloride is sourced from PubChem (CID 174930487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).