1-(bromomethyl)-2-chloro-5-methoxy-3-methyl-4-prop-1-en-2-ylbenzene

C12H14BrClO — CID 90949739

IUPAC1-(bromomethyl)-2-chloro-5-methoxy-3-methyl-4-prop-1-en-2-ylbenzene
SMILESC=C(C)c1c(OC)cc(CBr)c(Cl)c1C
InChIInChI=1S/C12H14BrClO/c1-7(2)11-8(3)12(14)9(6-13)5-10(11)15-4/h5H,1,6H2,2-4H3
InChIKeyYEKQBGNFBDHPJB-UHFFFAOYSA-N
MW289.60 g/mol
LogP4.59
Rot. Bonds3

About 1-(bromomethyl)-2-chloro-5-methoxy-3-methyl-4-prop-1-en-2-ylbenzene

1-(bromomethyl)-2-chloro-5-methoxy-3-methyl-4-prop-1-en-2-ylbenzene (PubChem CID 90949739) has the molecular formula C12H14BrClO and a molecular weight of 289.60 g/mol. Its IUPAC name is 1-(bromomethyl)-2-chloro-5-methoxy-3-methyl-4-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-chloro-5-methoxy-3-methyl-4-prop-1-en-2-ylbenzene
PubChem CID90949739
Molecular FormulaC12H14BrClO
Molecular Weight289.60 g/mol
Exact Mass287.99
IUPAC Name1-(bromomethyl)-2-chloro-5-methoxy-3-methyl-4-prop-1-en-2-ylbenzene
SMILESC=C(C)c1c(OC)cc(CBr)c(Cl)c1C
InChIInChI=1S/C12H14BrClO/c1-7(2)11-8(3)12(14)9(6-13)5-10(11)15-4/h5H,1,6H2,2-4H3
InChIKeyYEKQBGNFBDHPJB-UHFFFAOYSA-N
XLogP4.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.60
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-chloro-5-methoxy-3-methyl-4-prop-1-en-2-ylbenzene?
The IUPAC name of 1-(bromomethyl)-2-chloro-5-methoxy-3-methyl-4-prop-1-en-2-ylbenzene (CID 90949739) is 1-(bromomethyl)-2-chloro-5-methoxy-3-methyl-4-prop-1-en-2-ylbenzene.
What is the SMILES notation for 1-(bromomethyl)-2-chloro-5-methoxy-3-methyl-4-prop-1-en-2-ylbenzene?
The canonical SMILES for 1-(bromomethyl)-2-chloro-5-methoxy-3-methyl-4-prop-1-en-2-ylbenzene is C=C(C)c1c(OC)cc(CBr)c(Cl)c1C.
What is the InChIKey of 1-(bromomethyl)-2-chloro-5-methoxy-3-methyl-4-prop-1-en-2-ylbenzene?
The InChIKey is YEKQBGNFBDHPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO/c1-7(2)11-8(3)12(14)9(6-13)5-10(11)15-4/h5H,1,6H2,2-4H3.
What are the key properties of 1-(bromomethyl)-2-chloro-5-methoxy-3-methyl-4-prop-1-en-2-ylbenzene?
1-(bromomethyl)-2-chloro-5-methoxy-3-methyl-4-prop-1-en-2-ylbenzene has a molecular weight of 289.60 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-chloro-5-methoxy-3-methyl-4-prop-1-en-2-ylbenzene is sourced from PubChem (CID 90949739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).