2-chloro-1-ethynyl-4-methylbenzene;ethane

C11H13Cl — CID 145376754

IUPAC2-chloro-1-ethynyl-4-methylbenzene;ethane
SMILESC#Cc1ccc(C)cc1Cl.CC
InChIInChI=1S/C9H7Cl.C2H6/c1-3-8-5-4-7(2)6-9(8)10;1-2/h1,4-6H,2H3;1-2H3
InChIKeyVHGZQKNKJJOBEZ-UHFFFAOYSA-N
MW180.68 g/mol
LogP3.66
Rot. Bonds

About 2-chloro-1-ethynyl-4-methylbenzene;ethane

2-chloro-1-ethynyl-4-methylbenzene;ethane (PubChem CID 145376754) has the molecular formula C11H13Cl and a molecular weight of 180.68 g/mol. Its IUPAC name is 2-chloro-1-ethynyl-4-methylbenzene;ethane.

Molecular Properties

Compound Name2-chloro-1-ethynyl-4-methylbenzene;ethane
PubChem CID145376754
Molecular FormulaC11H13Cl
Molecular Weight180.68 g/mol
Exact Mass180.07
IUPAC Name2-chloro-1-ethynyl-4-methylbenzene;ethane
SMILESC#Cc1ccc(C)cc1Cl.CC
InChIInChI=1S/C9H7Cl.C2H6/c1-3-8-5-4-7(2)6-9(8)10;1-2/h1,4-6H,2H3;1-2H3
InChIKeyVHGZQKNKJJOBEZ-UHFFFAOYSA-N
XLogP3.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.68
LogP ≤ 53.66
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

2-chloro-1-ethynyl-4-methylbenzene
CID 50998798
2-chloro-1-ethynyl-4-fluorobenzene
CID 14747550
ethane;ethene;1-ethynyl-2-fluoro-4-methylbenzene
CID 145318075
1-ethynyl-4-methyl-2-(4-methylphenyl)benzene
CID 169408159
3-chloro-4-ethynyl-N-methylaniline;hydrochloride
CID 138985686
2-chloro-1-ethyl-4-methylbenzene;ethane
CID 143541856
4-chloro-1-ethynyl-2-methylbenzene
CID 53426515
2-chloro-3-ethynyl-6-methylquinoline
CID 139193313
1,2-dichloro-4-methylbenzene;zinc
CID 174694337
2-chloro-1-fluoro-4-methylbenzene;ethane
CID 142940012
1-(difluoromethyl)-2-ethynyl-4-methylbenzene
CID 135289795
1-(difluoromethyl)-2-ethynyl-4-methylbenzene
CID 161472614

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethynyl-4-methylbenzene;ethane?
The IUPAC name of 2-chloro-1-ethynyl-4-methylbenzene;ethane (CID 145376754) is 2-chloro-1-ethynyl-4-methylbenzene;ethane.
What is the SMILES notation for 2-chloro-1-ethynyl-4-methylbenzene;ethane?
The canonical SMILES for 2-chloro-1-ethynyl-4-methylbenzene;ethane is C#Cc1ccc(C)cc1Cl.CC.
What is the InChIKey of 2-chloro-1-ethynyl-4-methylbenzene;ethane?
The InChIKey is VHGZQKNKJJOBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl.C2H6/c1-3-8-5-4-7(2)6-9(8)10;1-2/h1,4-6H,2H3;1-2H3.
What are the key properties of 2-chloro-1-ethynyl-4-methylbenzene;ethane?
2-chloro-1-ethynyl-4-methylbenzene;ethane has a molecular weight of 180.68 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethynyl-4-methylbenzene;ethane is sourced from PubChem (CID 145376754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).