5-bromo-1-(1-chlorocyclopropyl)-2-methoxy-3-prop-1-enylbenzene

C13H14BrClO — CID 90780302

IUPAC5-bromo-1-(1-chlorocyclopropyl)-2-methoxy-3-prop-1-enylbenzene
SMILESCC=Cc1cc(Br)cc(C2(Cl)CC2)c1OC
InChIInChI=1S/C13H14BrClO/c1-3-4-9-7-10(14)8-11(12(9)16-2)13(15)5-6-13/h3-4,7-8H,5-6H2,1-2H3
InChIKeyCTJKKWGIVJQQGB-UHFFFAOYSA-N
MW301.61 g/mol
LogP4.72
Rot. Bonds3

About 5-bromo-1-(1-chlorocyclopropyl)-2-methoxy-3-prop-1-enylbenzene

5-bromo-1-(1-chlorocyclopropyl)-2-methoxy-3-prop-1-enylbenzene (PubChem CID 90780302) has the molecular formula C13H14BrClO and a molecular weight of 301.61 g/mol. Its IUPAC name is 5-bromo-1-(1-chlorocyclopropyl)-2-methoxy-3-prop-1-enylbenzene.

Molecular Properties

Compound Name5-bromo-1-(1-chlorocyclopropyl)-2-methoxy-3-prop-1-enylbenzene
PubChem CID90780302
Molecular FormulaC13H14BrClO
Molecular Weight301.61 g/mol
Exact Mass299.99
IUPAC Name5-bromo-1-(1-chlorocyclopropyl)-2-methoxy-3-prop-1-enylbenzene
SMILESCC=Cc1cc(Br)cc(C2(Cl)CC2)c1OC
InChIInChI=1S/C13H14BrClO/c1-3-4-9-7-10(14)8-11(12(9)16-2)13(15)5-6-13/h3-4,7-8H,5-6H2,1-2H3
InChIKeyCTJKKWGIVJQQGB-UHFFFAOYSA-N
XLogP4.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.61
LogP ≤ 54.72
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 5-bromo-1-(1-chlorocyclopropyl)-2-methoxy-3-prop-1-enylbenzene?
The IUPAC name of 5-bromo-1-(1-chlorocyclopropyl)-2-methoxy-3-prop-1-enylbenzene (CID 90780302) is 5-bromo-1-(1-chlorocyclopropyl)-2-methoxy-3-prop-1-enylbenzene.
What is the SMILES notation for 5-bromo-1-(1-chlorocyclopropyl)-2-methoxy-3-prop-1-enylbenzene?
The canonical SMILES for 5-bromo-1-(1-chlorocyclopropyl)-2-methoxy-3-prop-1-enylbenzene is CC=Cc1cc(Br)cc(C2(Cl)CC2)c1OC.
What is the InChIKey of 5-bromo-1-(1-chlorocyclopropyl)-2-methoxy-3-prop-1-enylbenzene?
The InChIKey is CTJKKWGIVJQQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClO/c1-3-4-9-7-10(14)8-11(12(9)16-2)13(15)5-6-13/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 5-bromo-1-(1-chlorocyclopropyl)-2-methoxy-3-prop-1-enylbenzene?
5-bromo-1-(1-chlorocyclopropyl)-2-methoxy-3-prop-1-enylbenzene has a molecular weight of 301.61 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(1-chlorocyclopropyl)-2-methoxy-3-prop-1-enylbenzene is sourced from PubChem (CID 90780302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).