2-(2-bromoethoxymethyl)cyclohexa-1,3-diene

C9H13BrO — CID 144572735

IUPAC2-(2-bromoethoxymethyl)cyclohexa-1,3-diene
SMILESBrCCOCC1=CCCC=C1
InChIInChI=1S/C9H13BrO/c10-6-7-11-8-9-4-2-1-3-5-9/h2,4-5H,1,3,6-8H2
InChIKeyWUWYVPCPDPBDJS-UHFFFAOYSA-N
MW217.11 g/mol
LogP2.67
Rot. Bonds4

About 2-(2-bromoethoxymethyl)cyclohexa-1,3-diene

2-(2-bromoethoxymethyl)cyclohexa-1,3-diene (PubChem CID 144572735) has the molecular formula C9H13BrO and a molecular weight of 217.11 g/mol. Its IUPAC name is 2-(2-bromoethoxymethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(2-bromoethoxymethyl)cyclohexa-1,3-diene
PubChem CID144572735
Molecular FormulaC9H13BrO
Molecular Weight217.11 g/mol
Exact Mass216.01
IUPAC Name2-(2-bromoethoxymethyl)cyclohexa-1,3-diene
SMILESBrCCOCC1=CCCC=C1
InChIInChI=1S/C9H13BrO/c10-6-7-11-8-9-4-2-1-3-5-9/h2,4-5H,1,3,6-8H2
InChIKeyWUWYVPCPDPBDJS-UHFFFAOYSA-N
XLogP2.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-4-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethoxy]benzene
CID 177328448
2-(cyclohexa-1,5-dien-1-ylmethoxymethyl)-1-methylcyclohexa-1,3-diene
CID 144519200
cyclohexa-1,5-dien-1-ylmethyl methanesulfonate
CID 163680872
2-(14-butoxytetradecyl)cyclohexa-1,3-diene
CID 145255742
2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylhexan-2-yl]oxyethanamine
CID 143702950
2-[[(2Z,4Z)-4-ethylhepta-2,4-dienoxy]methyl]cyclohexa-1,3-diene
CID 146614259
cyclohexa-1,5-dien-1-ylmethanesulfinamide
CID 153339211
2-cyclohexa-1,5-dien-1-ylethanethiol
CID 143709620
2-(cyclohexa-1,5-dien-1-ylmethoxy)-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 142532065
5-(cyclohexa-1,5-dien-1-ylmethoxymethyl)-N-(3-hydroxypropyl)-1,2-oxazole-3-carboxamide
CID 166811805
N-(cyclohexa-1,5-dien-1-ylmethyl)propan-2-amine;ethane
CID 144703762
cyclohexa-1,5-dien-1-ylmethylbenzene;ethane
CID 143782404

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethoxymethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(2-bromoethoxymethyl)cyclohexa-1,3-diene (CID 144572735) is 2-(2-bromoethoxymethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(2-bromoethoxymethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(2-bromoethoxymethyl)cyclohexa-1,3-diene is BrCCOCC1=CCCC=C1.
What is the InChIKey of 2-(2-bromoethoxymethyl)cyclohexa-1,3-diene?
The InChIKey is WUWYVPCPDPBDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO/c10-6-7-11-8-9-4-2-1-3-5-9/h2,4-5H,1,3,6-8H2.
What are the key properties of 2-(2-bromoethoxymethyl)cyclohexa-1,3-diene?
2-(2-bromoethoxymethyl)cyclohexa-1,3-diene has a molecular weight of 217.11 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethoxymethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 144572735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).