1-chloro-2-(3-methylbut-2-en-2-yl)benzene

C11H13Cl — CID 139836771

IUPAC1-chloro-2-(3-methylbut-2-en-2-yl)benzene
SMILESCC(C)=C(C)c1ccccc1Cl
InChIInChI=1S/C11H13Cl/c1-8(2)9(3)10-6-4-5-7-11(10)12/h4-7H,1-3H3
InChIKeyAWCRFUURSVTYJO-UHFFFAOYSA-N
MW180.68 g/mol
LogP4.15
Rot. Bonds1

About 1-chloro-2-(3-methylbut-2-en-2-yl)benzene

1-chloro-2-(3-methylbut-2-en-2-yl)benzene (PubChem CID 139836771) has the molecular formula C11H13Cl and a molecular weight of 180.68 g/mol. Its IUPAC name is 1-chloro-2-(3-methylbut-2-en-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-2-(3-methylbut-2-en-2-yl)benzene
PubChem CID139836771
Molecular FormulaC11H13Cl
Molecular Weight180.68 g/mol
Exact Mass180.07
IUPAC Name1-chloro-2-(3-methylbut-2-en-2-yl)benzene
SMILESCC(C)=C(C)c1ccccc1Cl
InChIInChI=1S/C11H13Cl/c1-8(2)9(3)10-6-4-5-7-11(10)12/h4-7H,1-3H3
InChIKeyAWCRFUURSVTYJO-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.68
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(3-methylbut-2-en-2-yl)benzene?
The IUPAC name of 1-chloro-2-(3-methylbut-2-en-2-yl)benzene (CID 139836771) is 1-chloro-2-(3-methylbut-2-en-2-yl)benzene.
What is the SMILES notation for 1-chloro-2-(3-methylbut-2-en-2-yl)benzene?
The canonical SMILES for 1-chloro-2-(3-methylbut-2-en-2-yl)benzene is CC(C)=C(C)c1ccccc1Cl.
What is the InChIKey of 1-chloro-2-(3-methylbut-2-en-2-yl)benzene?
The InChIKey is AWCRFUURSVTYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl/c1-8(2)9(3)10-6-4-5-7-11(10)12/h4-7H,1-3H3.
What are the key properties of 1-chloro-2-(3-methylbut-2-en-2-yl)benzene?
1-chloro-2-(3-methylbut-2-en-2-yl)benzene has a molecular weight of 180.68 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(3-methylbut-2-en-2-yl)benzene is sourced from PubChem (CID 139836771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).