prop-2-enylbenzene;dihydrochloride

C9H12Cl2 — CID 174768742

IUPACprop-2-enylbenzene;dihydrochloride
SMILESC=CCc1ccccc1.Cl.Cl
InChIInChI=1S/C9H10.2ClH/c1-2-6-9-7-4-3-5-8-9;;/h2-5,7-8H,1,6H2;2*1H
InChIKeyLNIVEWOBBWSZGF-UHFFFAOYSA-N
MW191.10 g/mol
LogP3.26
Rot. Bonds2

About prop-2-enylbenzene;dihydrochloride

prop-2-enylbenzene;dihydrochloride (PubChem CID 174768742) has the molecular formula C9H12Cl2 and a molecular weight of 191.10 g/mol. Its IUPAC name is prop-2-enylbenzene;dihydrochloride.

Molecular Properties

Compound Nameprop-2-enylbenzene;dihydrochloride
PubChem CID174768742
Molecular FormulaC9H12Cl2
Molecular Weight191.10 g/mol
Exact Mass190.03
IUPAC Nameprop-2-enylbenzene;dihydrochloride
SMILESC=CCc1ccccc1.Cl.Cl
InChIInChI=1S/C9H10.2ClH/c1-2-6-9-7-4-3-5-8-9;;/h2-5,7-8H,1,6H2;2*1H
InChIKeyLNIVEWOBBWSZGF-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.10
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enylbenzene
CID 159998516
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CID 142174904
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CID 90884247
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CID 66809896
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Frequently Asked Questions

What is the IUPAC name of prop-2-enylbenzene;dihydrochloride?
The IUPAC name of prop-2-enylbenzene;dihydrochloride (CID 174768742) is prop-2-enylbenzene;dihydrochloride.
What is the SMILES notation for prop-2-enylbenzene;dihydrochloride?
The canonical SMILES for prop-2-enylbenzene;dihydrochloride is C=CCc1ccccc1.Cl.Cl.
What is the InChIKey of prop-2-enylbenzene;dihydrochloride?
The InChIKey is LNIVEWOBBWSZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.2ClH/c1-2-6-9-7-4-3-5-8-9;;/h2-5,7-8H,1,6H2;2*1H.
What are the key properties of prop-2-enylbenzene;dihydrochloride?
prop-2-enylbenzene;dihydrochloride has a molecular weight of 191.10 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enylbenzene;dihydrochloride is sourced from PubChem (CID 174768742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).