1-chloro-2-ethynyl-4-methoxybenzene

C9H7ClO — CID 63034201

IUPAC1-chloro-2-ethynyl-4-methoxybenzene
SMILESC#Cc1cc(OC)ccc1Cl
InChIInChI=1S/C9H7ClO/c1-3-7-6-8(11-2)4-5-9(7)10/h1,4-6H,2H3
InChIKeyNUKFFXPYKZNSMT-UHFFFAOYSA-N
MW166.61 g/mol
LogP2.33
Rot. Bonds1

About 1-chloro-2-ethynyl-4-methoxybenzene

1-chloro-2-ethynyl-4-methoxybenzene (PubChem CID 63034201) has the molecular formula C9H7ClO and a molecular weight of 166.61 g/mol. Its IUPAC name is 1-chloro-2-ethynyl-4-methoxybenzene.

Molecular Properties

Compound Name1-chloro-2-ethynyl-4-methoxybenzene
PubChem CID63034201
Molecular FormulaC9H7ClO
Molecular Weight166.61 g/mol
Exact Mass166.02
IUPAC Name1-chloro-2-ethynyl-4-methoxybenzene
SMILESC#Cc1cc(OC)ccc1Cl
InChIInChI=1S/C9H7ClO/c1-3-7-6-8(11-2)4-5-9(7)10/h1,4-6H,2H3
InChIKeyNUKFFXPYKZNSMT-UHFFFAOYSA-N
XLogP2.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.61
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-chloro-2-ethynyl-4-methoxybenzene?
The IUPAC name of 1-chloro-2-ethynyl-4-methoxybenzene (CID 63034201) is 1-chloro-2-ethynyl-4-methoxybenzene.
What is the SMILES notation for 1-chloro-2-ethynyl-4-methoxybenzene?
The canonical SMILES for 1-chloro-2-ethynyl-4-methoxybenzene is C#Cc1cc(OC)ccc1Cl.
What is the InChIKey of 1-chloro-2-ethynyl-4-methoxybenzene?
The InChIKey is NUKFFXPYKZNSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO/c1-3-7-6-8(11-2)4-5-9(7)10/h1,4-6H,2H3.
What are the key properties of 1-chloro-2-ethynyl-4-methoxybenzene?
1-chloro-2-ethynyl-4-methoxybenzene has a molecular weight of 166.61 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-ethynyl-4-methoxybenzene is sourced from PubChem (CID 63034201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).