1-bromo-5-chloro-4-[(3R)-3-methylcyclopentyl]oxycyclohexa-1,3-diene

C12H16BrClO — CID 148778540

IUPAC1-bromo-5-chloro-4-[(3R)-3-methylcyclopentyl]oxycyclohexa-1,3-diene
SMILESC[C@@H]1CCC(OC2=CC=C(Br)CC2Cl)C1
InChIInChI=1S/C12H16BrClO/c1-8-2-4-10(6-8)15-12-5-3-9(13)7-11(12)14/h3,5,8,10-11H,2,4,6-7H2,1H3/t8-,10?,11?/m1/s1
InChIKeyOJVODQNJIUANNQ-MFAVDMRSSA-N
MW291.62 g/mol
LogP4.37
Rot. Bonds2

About 1-bromo-5-chloro-4-[(3R)-3-methylcyclopentyl]oxycyclohexa-1,3-diene

1-bromo-5-chloro-4-[(3R)-3-methylcyclopentyl]oxycyclohexa-1,3-diene (PubChem CID 148778540) has the molecular formula C12H16BrClO and a molecular weight of 291.62 g/mol. Its IUPAC name is 1-bromo-5-chloro-4-[(3R)-3-methylcyclopentyl]oxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-5-chloro-4-[(3R)-3-methylcyclopentyl]oxycyclohexa-1,3-diene
PubChem CID148778540
Molecular FormulaC12H16BrClO
Molecular Weight291.62 g/mol
Exact Mass290.01
IUPAC Name1-bromo-5-chloro-4-[(3R)-3-methylcyclopentyl]oxycyclohexa-1,3-diene
SMILESC[C@@H]1CCC(OC2=CC=C(Br)CC2Cl)C1
InChIInChI=1S/C12H16BrClO/c1-8-2-4-10(6-8)15-12-5-3-9(13)7-11(12)14/h3,5,8,10-11H,2,4,6-7H2,1H3/t8-,10?,11?/m1/s1
InChIKeyOJVODQNJIUANNQ-MFAVDMRSSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
LogP ≤ 54.37
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-bromo-5-chloro-4-[(3R)-3-methylcyclopentyl]oxycyclohexa-1,3-diene?
The IUPAC name of 1-bromo-5-chloro-4-[(3R)-3-methylcyclopentyl]oxycyclohexa-1,3-diene (CID 148778540) is 1-bromo-5-chloro-4-[(3R)-3-methylcyclopentyl]oxycyclohexa-1,3-diene.
What is the SMILES notation for 1-bromo-5-chloro-4-[(3R)-3-methylcyclopentyl]oxycyclohexa-1,3-diene?
The canonical SMILES for 1-bromo-5-chloro-4-[(3R)-3-methylcyclopentyl]oxycyclohexa-1,3-diene is C[C@@H]1CCC(OC2=CC=C(Br)CC2Cl)C1.
What is the InChIKey of 1-bromo-5-chloro-4-[(3R)-3-methylcyclopentyl]oxycyclohexa-1,3-diene?
The InChIKey is OJVODQNJIUANNQ-MFAVDMRSSA-N. The full InChI is InChI=1S/C12H16BrClO/c1-8-2-4-10(6-8)15-12-5-3-9(13)7-11(12)14/h3,5,8,10-11H,2,4,6-7H2,1H3/t8-,10?,11?/m1/s1.
What are the key properties of 1-bromo-5-chloro-4-[(3R)-3-methylcyclopentyl]oxycyclohexa-1,3-diene?
1-bromo-5-chloro-4-[(3R)-3-methylcyclopentyl]oxycyclohexa-1,3-diene has a molecular weight of 291.62 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-chloro-4-[(3R)-3-methylcyclopentyl]oxycyclohexa-1,3-diene is sourced from PubChem (CID 148778540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).