2-bromo-5-iodo-5-phenylmethoxycyclohexa-1,3-diene

C13H12BrIO — CID 151406859

IUPAC2-bromo-5-iodo-5-phenylmethoxycyclohexa-1,3-diene
SMILESBrC1=CCC(I)(OCc2ccccc2)C=C1
InChIInChI=1S/C13H12BrIO/c14-12-6-8-13(15,9-7-12)16-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyOXRLRLLFGTYJQZ-UHFFFAOYSA-N
MW391.05 g/mol
LogP4.57
Rot. Bonds3

About 2-bromo-5-iodo-5-phenylmethoxycyclohexa-1,3-diene

2-bromo-5-iodo-5-phenylmethoxycyclohexa-1,3-diene (PubChem CID 151406859) has the molecular formula C13H12BrIO and a molecular weight of 391.05 g/mol. Its IUPAC name is 2-bromo-5-iodo-5-phenylmethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-5-iodo-5-phenylmethoxycyclohexa-1,3-diene
PubChem CID151406859
Molecular FormulaC13H12BrIO
Molecular Weight391.05 g/mol
Exact Mass389.91
IUPAC Name2-bromo-5-iodo-5-phenylmethoxycyclohexa-1,3-diene
SMILESBrC1=CCC(I)(OCc2ccccc2)C=C1
InChIInChI=1S/C13H12BrIO/c14-12-6-8-13(15,9-7-12)16-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyOXRLRLLFGTYJQZ-UHFFFAOYSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.05
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-1-phenylmethoxycyclohexa-2,4-dien-1-amine
CID 68786402
(1R)-4-bromo-5-methoxy-1-phenylmethoxycyclohexa-2,4-dien-1-ol
CID 124638488
5-phenylmethoxy-2,3-dihydro-1H-pyrrole
CID 141242168
[1,5-dichloro-5-(chloromethyl)cyclohex-3-en-1-yl]oxymethylbenzene
CID 172686764
[1-(iodomethyl)cyclohexyl]oxymethylbenzene
CID 114772517
2-bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene
CID 70275594
2-bromo-5-ethoxy-5-methoxycyclohexa-1,3-diene
CID 168727314
5-ethenyl-2-ethoxy-5-phenylmethoxycyclohexa-1,3-diene
CID 139881236
N-phenylmethoxy-5-oxaspiro[3.5]nonan-8-amine
CID 79903838
(1-phenylmethoxycyclopentyl)methanamine
CID 62107893
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
2-bromo-7-phenylmethoxycyclohepta-2,6-dien-1-one
CID 156728965

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-iodo-5-phenylmethoxycyclohexa-1,3-diene?
The IUPAC name of 2-bromo-5-iodo-5-phenylmethoxycyclohexa-1,3-diene (CID 151406859) is 2-bromo-5-iodo-5-phenylmethoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-5-iodo-5-phenylmethoxycyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-5-iodo-5-phenylmethoxycyclohexa-1,3-diene is BrC1=CCC(I)(OCc2ccccc2)C=C1.
What is the InChIKey of 2-bromo-5-iodo-5-phenylmethoxycyclohexa-1,3-diene?
The InChIKey is OXRLRLLFGTYJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrIO/c14-12-6-8-13(15,9-7-12)16-10-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 2-bromo-5-iodo-5-phenylmethoxycyclohexa-1,3-diene?
2-bromo-5-iodo-5-phenylmethoxycyclohexa-1,3-diene has a molecular weight of 391.05 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-iodo-5-phenylmethoxycyclohexa-1,3-diene is sourced from PubChem (CID 151406859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).