5-bromo-5-cyclopropyloxycyclohexa-1,3-diene

C9H11BrO — CID 68699041

IUPAC5-bromo-5-cyclopropyloxycyclohexa-1,3-diene
SMILESBrC1(OC2CC2)C=CC=CC1
InChIInChI=1S/C9H11BrO/c10-9(11-8-4-5-8)6-2-1-3-7-9/h1-3,6,8H,4-5,7H2
InChIKeyKYTYURKMIVIKRA-UHFFFAOYSA-N
MW215.09 g/mol
LogP2.77
Rot. Bonds2

About 5-bromo-5-cyclopropyloxycyclohexa-1,3-diene

5-bromo-5-cyclopropyloxycyclohexa-1,3-diene (PubChem CID 68699041) has the molecular formula C9H11BrO and a molecular weight of 215.09 g/mol. Its IUPAC name is 5-bromo-5-cyclopropyloxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-5-cyclopropyloxycyclohexa-1,3-diene
PubChem CID68699041
Molecular FormulaC9H11BrO
Molecular Weight215.09 g/mol
Exact Mass214.00
IUPAC Name5-bromo-5-cyclopropyloxycyclohexa-1,3-diene
SMILESBrC1(OC2CC2)C=CC=CC1
InChIInChI=1S/C9H11BrO/c10-9(11-8-4-5-8)6-2-1-3-7-9/h1-3,6,8H,4-5,7H2
InChIKeyKYTYURKMIVIKRA-UHFFFAOYSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.09
LogP ≤ 52.77
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-5-cyclopropyloxycyclohexa-1,3-diene?
The IUPAC name of 5-bromo-5-cyclopropyloxycyclohexa-1,3-diene (CID 68699041) is 5-bromo-5-cyclopropyloxycyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-5-cyclopropyloxycyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-5-cyclopropyloxycyclohexa-1,3-diene is BrC1(OC2CC2)C=CC=CC1.
What is the InChIKey of 5-bromo-5-cyclopropyloxycyclohexa-1,3-diene?
The InChIKey is KYTYURKMIVIKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO/c10-9(11-8-4-5-8)6-2-1-3-7-9/h1-3,6,8H,4-5,7H2.
What are the key properties of 5-bromo-5-cyclopropyloxycyclohexa-1,3-diene?
5-bromo-5-cyclopropyloxycyclohexa-1,3-diene has a molecular weight of 215.09 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-cyclopropyloxycyclohexa-1,3-diene is sourced from PubChem (CID 68699041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).