1,2-dimethyl-3-prop-2-enylbenzene;hydrochloride

C11H15Cl — CID 175387525

IUPAC1,2-dimethyl-3-prop-2-enylbenzene;hydrochloride
SMILESC=CCc1cccc(C)c1C.Cl
InChIInChI=1S/C11H14.ClH/c1-4-6-11-8-5-7-9(2)10(11)3;/h4-5,7-8H,1,6H2,2-3H3;1H
InChIKeyNDUFXZOEFBHFJZ-UHFFFAOYSA-N
MW182.69 g/mol
LogP3.45
Rot. Bonds2

About 1,2-dimethyl-3-prop-2-enylbenzene;hydrochloride

1,2-dimethyl-3-prop-2-enylbenzene;hydrochloride (PubChem CID 175387525) has the molecular formula C11H15Cl and a molecular weight of 182.69 g/mol. Its IUPAC name is 1,2-dimethyl-3-prop-2-enylbenzene;hydrochloride.

Molecular Properties

Compound Name1,2-dimethyl-3-prop-2-enylbenzene;hydrochloride
PubChem CID175387525
Molecular FormulaC11H15Cl
Molecular Weight182.69 g/mol
Exact Mass182.09
IUPAC Name1,2-dimethyl-3-prop-2-enylbenzene;hydrochloride
SMILESC=CCc1cccc(C)c1C.Cl
InChIInChI=1S/C11H14.ClH/c1-4-6-11-8-5-7-9(2)10(11)3;/h4-5,7-8H,1,6H2,2-3H3;1H
InChIKeyNDUFXZOEFBHFJZ-UHFFFAOYSA-N
XLogP3.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.69
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-prop-2-enylbenzene;hydrochloride?
The IUPAC name of 1,2-dimethyl-3-prop-2-enylbenzene;hydrochloride (CID 175387525) is 1,2-dimethyl-3-prop-2-enylbenzene;hydrochloride.
What is the SMILES notation for 1,2-dimethyl-3-prop-2-enylbenzene;hydrochloride?
The canonical SMILES for 1,2-dimethyl-3-prop-2-enylbenzene;hydrochloride is C=CCc1cccc(C)c1C.Cl.
What is the InChIKey of 1,2-dimethyl-3-prop-2-enylbenzene;hydrochloride?
The InChIKey is NDUFXZOEFBHFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14.ClH/c1-4-6-11-8-5-7-9(2)10(11)3;/h4-5,7-8H,1,6H2,2-3H3;1H.
What are the key properties of 1,2-dimethyl-3-prop-2-enylbenzene;hydrochloride?
1,2-dimethyl-3-prop-2-enylbenzene;hydrochloride has a molecular weight of 182.69 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-prop-2-enylbenzene;hydrochloride is sourced from PubChem (CID 175387525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).