1-bromo-4-but-3-en-1-ynylcyclohexa-1,3-diene

C10H9Br — CID 143146137

IUPAC1-bromo-4-but-3-en-1-ynylcyclohexa-1,3-diene
SMILESC=CC#CC1=CC=C(Br)CC1
InChIInChI=1S/C10H9Br/c1-2-3-4-9-5-7-10(11)8-6-9/h2,5,7H,1,6,8H2
InChIKeyYQWGAPPYMGWKBR-UHFFFAOYSA-N
MW209.09 g/mol
LogP3.17
Rot. Bonds

About 1-bromo-4-but-3-en-1-ynylcyclohexa-1,3-diene

1-bromo-4-but-3-en-1-ynylcyclohexa-1,3-diene (PubChem CID 143146137) has the molecular formula C10H9Br and a molecular weight of 209.09 g/mol. Its IUPAC name is 1-bromo-4-but-3-en-1-ynylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-4-but-3-en-1-ynylcyclohexa-1,3-diene
PubChem CID143146137
Molecular FormulaC10H9Br
Molecular Weight209.09 g/mol
Exact Mass207.99
IUPAC Name1-bromo-4-but-3-en-1-ynylcyclohexa-1,3-diene
SMILESC=CC#CC1=CC=C(Br)CC1
InChIInChI=1S/C10H9Br/c1-2-3-4-9-5-7-10(11)8-6-9/h2,5,7H,1,6,8H2
InChIKeyYQWGAPPYMGWKBR-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.09
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-but-3-en-1-ynylcyclohexa-1,3-diene?
The IUPAC name of 1-bromo-4-but-3-en-1-ynylcyclohexa-1,3-diene (CID 143146137) is 1-bromo-4-but-3-en-1-ynylcyclohexa-1,3-diene.
What is the SMILES notation for 1-bromo-4-but-3-en-1-ynylcyclohexa-1,3-diene?
The canonical SMILES for 1-bromo-4-but-3-en-1-ynylcyclohexa-1,3-diene is C=CC#CC1=CC=C(Br)CC1.
What is the InChIKey of 1-bromo-4-but-3-en-1-ynylcyclohexa-1,3-diene?
The InChIKey is YQWGAPPYMGWKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br/c1-2-3-4-9-5-7-10(11)8-6-9/h2,5,7H,1,6,8H2.
What are the key properties of 1-bromo-4-but-3-en-1-ynylcyclohexa-1,3-diene?
1-bromo-4-but-3-en-1-ynylcyclohexa-1,3-diene has a molecular weight of 209.09 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-but-3-en-1-ynylcyclohexa-1,3-diene is sourced from PubChem (CID 143146137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).