1-(3-chloro-3-methylbut-1-ynyl)-2-methoxybenzene

C12H13ClO — CID 130055802

IUPAC1-(3-chloro-3-methylbut-1-ynyl)-2-methoxybenzene
SMILESCOc1ccccc1C#CC(C)(C)Cl
InChIInChI=1S/C12H13ClO/c1-12(2,13)9-8-10-6-4-5-7-11(10)14-3/h4-7H,1-3H3
InChIKeyLNOMHKDEQWSTIU-UHFFFAOYSA-N
MW208.69 g/mol
LogP3.06
Rot. Bonds1

About 1-(3-chloro-3-methylbut-1-ynyl)-2-methoxybenzene

1-(3-chloro-3-methylbut-1-ynyl)-2-methoxybenzene (PubChem CID 130055802) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 1-(3-chloro-3-methylbut-1-ynyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-(3-chloro-3-methylbut-1-ynyl)-2-methoxybenzene
PubChem CID130055802
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name1-(3-chloro-3-methylbut-1-ynyl)-2-methoxybenzene
SMILESCOc1ccccc1C#CC(C)(C)Cl
InChIInChI=1S/C12H13ClO/c1-12(2,13)9-8-10-6-4-5-7-11(10)14-3/h4-7H,1-3H3
InChIKeyLNOMHKDEQWSTIU-UHFFFAOYSA-N
XLogP3.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-3-methylbut-1-ynyl)-2-methoxybenzene?
The IUPAC name of 1-(3-chloro-3-methylbut-1-ynyl)-2-methoxybenzene (CID 130055802) is 1-(3-chloro-3-methylbut-1-ynyl)-2-methoxybenzene.
What is the SMILES notation for 1-(3-chloro-3-methylbut-1-ynyl)-2-methoxybenzene?
The canonical SMILES for 1-(3-chloro-3-methylbut-1-ynyl)-2-methoxybenzene is COc1ccccc1C#CC(C)(C)Cl.
What is the InChIKey of 1-(3-chloro-3-methylbut-1-ynyl)-2-methoxybenzene?
The InChIKey is LNOMHKDEQWSTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c1-12(2,13)9-8-10-6-4-5-7-11(10)14-3/h4-7H,1-3H3.
What are the key properties of 1-(3-chloro-3-methylbut-1-ynyl)-2-methoxybenzene?
1-(3-chloro-3-methylbut-1-ynyl)-2-methoxybenzene has a molecular weight of 208.69 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-3-methylbut-1-ynyl)-2-methoxybenzene is sourced from PubChem (CID 130055802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).