1-but-3-ynyl-3-chlorobenzene

C10H9Cl — CID 11423778

IUPAC1-but-3-ynyl-3-chlorobenzene
SMILESC#CCCc1cccc(Cl)c1
InChIInChI=1S/C10H9Cl/c1-2-3-5-9-6-4-7-10(11)8-9/h1,4,6-8H,3,5H2
InChIKeyCCVLTFCFBTZPCN-UHFFFAOYSA-N
MW164.63 g/mol
LogP2.91
Rot. Bonds2

About 1-but-3-ynyl-3-chlorobenzene

1-but-3-ynyl-3-chlorobenzene (PubChem CID 11423778) has the molecular formula C10H9Cl and a molecular weight of 164.63 g/mol. Its IUPAC name is 1-but-3-ynyl-3-chlorobenzene.

Molecular Properties

Compound Name1-but-3-ynyl-3-chlorobenzene
PubChem CID11423778
Molecular FormulaC10H9Cl
Molecular Weight164.63 g/mol
Exact Mass164.04
IUPAC Name1-but-3-ynyl-3-chlorobenzene
SMILESC#CCCc1cccc(Cl)c1
InChIInChI=1S/C10H9Cl/c1-2-3-5-9-6-4-7-10(11)8-9/h1,4,6-8H,3,5H2
InChIKeyCCVLTFCFBTZPCN-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.63
LogP ≤ 52.91
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-but-3-ynyl-3-chlorobenzene?
The IUPAC name of 1-but-3-ynyl-3-chlorobenzene (CID 11423778) is 1-but-3-ynyl-3-chlorobenzene.
What is the SMILES notation for 1-but-3-ynyl-3-chlorobenzene?
The canonical SMILES for 1-but-3-ynyl-3-chlorobenzene is C#CCCc1cccc(Cl)c1.
What is the InChIKey of 1-but-3-ynyl-3-chlorobenzene?
The InChIKey is CCVLTFCFBTZPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl/c1-2-3-5-9-6-4-7-10(11)8-9/h1,4,6-8H,3,5H2.
What are the key properties of 1-but-3-ynyl-3-chlorobenzene?
1-but-3-ynyl-3-chlorobenzene has a molecular weight of 164.63 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-3-chlorobenzene is sourced from PubChem (CID 11423778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).