2-(chloromethyl)but-1-enylbenzene

C11H13Cl — CID 54330617

IUPAC2-(chloromethyl)but-1-enylbenzene
SMILESCCC(=Cc1ccccc1)CCl
InChIInChI=1S/C11H13Cl/c1-2-10(9-12)8-11-6-4-3-5-7-11/h3-8H,2,9H2,1H3
InChIKeySYBQETIHAPRPAP-UHFFFAOYSA-N
MW180.68 g/mol
LogP3.72
Rot. Bonds3

About 2-(chloromethyl)but-1-enylbenzene

2-(chloromethyl)but-1-enylbenzene (PubChem CID 54330617) has the molecular formula C11H13Cl and a molecular weight of 180.68 g/mol. Its IUPAC name is 2-(chloromethyl)but-1-enylbenzene.

Molecular Properties

Compound Name2-(chloromethyl)but-1-enylbenzene
PubChem CID54330617
Molecular FormulaC11H13Cl
Molecular Weight180.68 g/mol
Exact Mass180.07
IUPAC Name2-(chloromethyl)but-1-enylbenzene
SMILESCCC(=Cc1ccccc1)CCl
InChIInChI=1S/C11H13Cl/c1-2-10(9-12)8-11-6-4-3-5-7-11/h3-8H,2,9H2,1H3
InChIKeySYBQETIHAPRPAP-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.68
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)oct-1-enylbenzene
CID 69226716
3-[(Z)-2-(chloromethyl)but-1-enyl]furan
CID 131350500
2-benzylidene-N-propan-2-ylbutan-1-amine
CID 79329110
1-[2-(chloromethyl)but-1-enyl]-4-pentoxybenzene
CID 79334916
N-(2-benzylidenebutyl)cyclopropanamine
CID 79329807
[(E)-2-bromobut-1-enyl]benzene
CID 15418577
(Z)-3-(chloromethyl)-4-phenylbut-3-en-2-one
CID 10878046
2-[2-(chloromethyl)but-1-enyl]-1,3,5-trimethylbenzene
CID 79335494
4-[2-(chloromethyl)but-1-enyl]-2-phenyltriazole
CID 79335379
[(E,4E)-4-benzylidenehex-1-enoxy]-trimethylsilane
CID 101449379
4-[2-(chloromethyl)but-1-enyl]-1-methoxy-2-methylbenzene
CID 79335032
1-chloro-4-[(E)-1-phenylbut-1-en-2-yl]benzene
CID 138980853

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)but-1-enylbenzene?
The IUPAC name of 2-(chloromethyl)but-1-enylbenzene (CID 54330617) is 2-(chloromethyl)but-1-enylbenzene.
What is the SMILES notation for 2-(chloromethyl)but-1-enylbenzene?
The canonical SMILES for 2-(chloromethyl)but-1-enylbenzene is CCC(=Cc1ccccc1)CCl.
What is the InChIKey of 2-(chloromethyl)but-1-enylbenzene?
The InChIKey is SYBQETIHAPRPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl/c1-2-10(9-12)8-11-6-4-3-5-7-11/h3-8H,2,9H2,1H3.
What are the key properties of 2-(chloromethyl)but-1-enylbenzene?
2-(chloromethyl)but-1-enylbenzene has a molecular weight of 180.68 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)but-1-enylbenzene is sourced from PubChem (CID 54330617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).