2-hex-1-ynylbenzoyl chloride

C13H13ClO — CID 10727684

IUPAC2-hex-1-ynylbenzoyl chloride
SMILESCCCCC#Cc1ccccc1C(=O)Cl
InChIInChI=1S/C13H13ClO/c1-2-3-4-5-8-11-9-6-7-10-12(11)13(14)15/h6-7,9-10H,2-4H2,1H3
InChIKeyOWHCEBUSBDMMHH-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.61
Rot. Bonds3

About 2-hex-1-ynylbenzoyl chloride

2-hex-1-ynylbenzoyl chloride (PubChem CID 10727684) has the molecular formula C13H13ClO and a molecular weight of 220.70 g/mol. Its IUPAC name is 2-hex-1-ynylbenzoyl chloride.

Molecular Properties

Compound Name2-hex-1-ynylbenzoyl chloride
PubChem CID10727684
Molecular FormulaC13H13ClO
Molecular Weight220.70 g/mol
Exact Mass220.07
IUPAC Name2-hex-1-ynylbenzoyl chloride
SMILESCCCCC#Cc1ccccc1C(=O)Cl
InChIInChI=1S/C13H13ClO/c1-2-3-4-5-8-11-9-6-7-10-12(11)13(14)15/h6-7,9-10H,2-4H2,1H3
InChIKeyOWHCEBUSBDMMHH-UHFFFAOYSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-hex-1-ynyl-N-phenylbenzamide
CID 102337761
2-pent-1-ynylbenzoic acid
CID 10419975
1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one
CID 25257766
1-hex-1-ynyl-2-(1-phenylpropa-1,2-dienyl)benzene
CID 101122268
2-diazo-1-(2-hept-1-ynylphenyl)ethanone
CID 73096894
1,2-bis(oct-1-ynyl)benzene
CID 11087701
2-fluoro-N-(2-hex-1-ynylphenyl)benzamide
CID 102450592
1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one
CID 164666066
[(E)-4-phenylbut-2-enyl] 2-hex-1-ynylbenzoate
CID 139261689
(Z)-2-(2-hept-1-ynylphenyl)-2-hydroxyethenediazonium
CID 11776439
(2-hex-1-ynylphenyl)-trimethylsilane
CID 139650960
1-hex-1-ynylnaphthalene
CID 11769709

Frequently Asked Questions

What is the IUPAC name of 2-hex-1-ynylbenzoyl chloride?
The IUPAC name of 2-hex-1-ynylbenzoyl chloride (CID 10727684) is 2-hex-1-ynylbenzoyl chloride.
What is the SMILES notation for 2-hex-1-ynylbenzoyl chloride?
The canonical SMILES for 2-hex-1-ynylbenzoyl chloride is CCCCC#Cc1ccccc1C(=O)Cl.
What is the InChIKey of 2-hex-1-ynylbenzoyl chloride?
The InChIKey is OWHCEBUSBDMMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO/c1-2-3-4-5-8-11-9-6-7-10-12(11)13(14)15/h6-7,9-10H,2-4H2,1H3.
What are the key properties of 2-hex-1-ynylbenzoyl chloride?
2-hex-1-ynylbenzoyl chloride has a molecular weight of 220.70 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-ynylbenzoyl chloride is sourced from PubChem (CID 10727684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).