1-but-2-ynyl-2-chlorobenzene

C10H9Cl — CID 69199854

IUPAC1-but-2-ynyl-2-chlorobenzene
SMILESCC#CCc1ccccc1Cl
InChIInChI=1S/C10H9Cl/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8H,6H2,1H3
InChIKeyPFKDOQPMLADQKS-UHFFFAOYSA-N
MW164.63 g/mol
LogP2.91
Rot. Bonds1

About 1-but-2-ynyl-2-chlorobenzene

1-but-2-ynyl-2-chlorobenzene (PubChem CID 69199854) has the molecular formula C10H9Cl and a molecular weight of 164.63 g/mol. Its IUPAC name is 1-but-2-ynyl-2-chlorobenzene.

Molecular Properties

Compound Name1-but-2-ynyl-2-chlorobenzene
PubChem CID69199854
Molecular FormulaC10H9Cl
Molecular Weight164.63 g/mol
Exact Mass164.04
IUPAC Name1-but-2-ynyl-2-chlorobenzene
SMILESCC#CCc1ccccc1Cl
InChIInChI=1S/C10H9Cl/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8H,6H2,1H3
InChIKeyPFKDOQPMLADQKS-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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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Related Compounds

1-(2-but-2-ynylphenyl)-2-chloro-4-methylbenzene
CID 154970944
2-(2-chlorophenyl)-N-pent-3-ynylacetamide
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1-(2-chlorophenyl)-3-methoxy-4-methylpentan-2-ol
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CID 88515237
CID 88515237
1-(2-chlorophenyl)-N-[(2-chlorophenyl)methyl]-N-methylmethanamine
CID 71304139
2-but-2-ynoxy-1,3-dichlorobenzene
CID 130635174
1-[3-bromo-2-(bromomethyl)-2-methylpropyl]-2-chlorobenzene
CID 79452940
1-chloro-2-(methylsulfanylmethyl)benzene;ethane
CID 162765163
2-(2-chlorophenyl)ethanol;ethane
CID 142279480
1-chloro-2-(2-chloroethyl)benzene
CID 12587535
1-chloro-2-(2-methylhex-3-ynyl)benzene
CID 83924237
(2-chlorophenyl)methyl trimethyl silicate
CID 174982412

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-2-chlorobenzene?
The IUPAC name of 1-but-2-ynyl-2-chlorobenzene (CID 69199854) is 1-but-2-ynyl-2-chlorobenzene.
What is the SMILES notation for 1-but-2-ynyl-2-chlorobenzene?
The canonical SMILES for 1-but-2-ynyl-2-chlorobenzene is CC#CCc1ccccc1Cl.
What is the InChIKey of 1-but-2-ynyl-2-chlorobenzene?
The InChIKey is PFKDOQPMLADQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8H,6H2,1H3.
What are the key properties of 1-but-2-ynyl-2-chlorobenzene?
1-but-2-ynyl-2-chlorobenzene has a molecular weight of 164.63 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-2-chlorobenzene is sourced from PubChem (CID 69199854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).