5-(2-bromoethyl)-5,6-bis(bromomethyl)cyclohexa-1,3-diene

C10H13Br3 — CID 174704958

IUPAC5-(2-bromoethyl)-5,6-bis(bromomethyl)cyclohexa-1,3-diene
SMILESBrCCC1(CBr)C=CC=CC1CBr
InChIInChI=1S/C10H13Br3/c11-6-5-10(8-13)4-2-1-3-9(10)7-12/h1-4,9H,5-8H2
InChIKeyLNYXENHRNLAEOC-UHFFFAOYSA-N
MW372.93 g/mol
LogP4.29
Rot. Bonds4

About 5-(2-bromoethyl)-5,6-bis(bromomethyl)cyclohexa-1,3-diene

5-(2-bromoethyl)-5,6-bis(bromomethyl)cyclohexa-1,3-diene (PubChem CID 174704958) has the molecular formula C10H13Br3 and a molecular weight of 372.93 g/mol. Its IUPAC name is 5-(2-bromoethyl)-5,6-bis(bromomethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(2-bromoethyl)-5,6-bis(bromomethyl)cyclohexa-1,3-diene
PubChem CID174704958
Molecular FormulaC10H13Br3
Molecular Weight372.93 g/mol
Exact Mass369.86
IUPAC Name5-(2-bromoethyl)-5,6-bis(bromomethyl)cyclohexa-1,3-diene
SMILESBrCCC1(CBr)C=CC=CC1CBr
InChIInChI=1S/C10H13Br3/c11-6-5-10(8-13)4-2-1-3-9(10)7-12/h1-4,9H,5-8H2
InChIKeyLNYXENHRNLAEOC-UHFFFAOYSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.93
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-(bromomethyl)-5-prop-2-enylcyclohexa-1,3-diene
CID 175543019
6-ethyl-5-fluoro-5-methylcyclohexa-1,3-diene
CID 139457511
1-bromo-6-ethylcyclohexa-2,4-dien-1-ol
CID 174381773
2-[(1S)-6,6-difluorocyclohexa-2,4-dien-1-yl]ethanol
CID 141411641
1,6-dioctadecylcyclohexa-2,4-dien-1-amine
CID 174642981
6-bromo-5,5-difluorocyclohexa-1,3-diene
CID 154291804
5-(bromomethyl)-5,6-diethylcyclohexa-1,3-diene-1-carboxylic acid
CID 69263400
2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)ethanamine
CID 70494698
1-methyl-6-prop-2-enylcyclohexa-2,4-dien-1-amine
CID 134378481
[(1S,6S)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol
CID 97304764
[(1R,6R)-6-chloro-6-methoxycyclohexa-2,4-dien-1-yl]methanol
CID 97304763
5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene
CID 174623431

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethyl)-5,6-bis(bromomethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-(2-bromoethyl)-5,6-bis(bromomethyl)cyclohexa-1,3-diene (CID 174704958) is 5-(2-bromoethyl)-5,6-bis(bromomethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(2-bromoethyl)-5,6-bis(bromomethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(2-bromoethyl)-5,6-bis(bromomethyl)cyclohexa-1,3-diene is BrCCC1(CBr)C=CC=CC1CBr.
What is the InChIKey of 5-(2-bromoethyl)-5,6-bis(bromomethyl)cyclohexa-1,3-diene?
The InChIKey is LNYXENHRNLAEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br3/c11-6-5-10(8-13)4-2-1-3-9(10)7-12/h1-4,9H,5-8H2.
What are the key properties of 5-(2-bromoethyl)-5,6-bis(bromomethyl)cyclohexa-1,3-diene?
5-(2-bromoethyl)-5,6-bis(bromomethyl)cyclohexa-1,3-diene has a molecular weight of 372.93 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)-5,6-bis(bromomethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 174704958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).