1-chloro-4-(prop-2-ynoxymethyl)benzene

C10H9ClO — CID 10559300

IUPAC1-chloro-4-(prop-2-ynoxymethyl)benzene
SMILESC#CCOCc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO/c1-2-7-12-8-9-3-5-10(11)6-4-9/h1,3-6H,7-8H2
InChIKeyVUJITVTVTWYDAK-UHFFFAOYSA-N
MW180.63 g/mol
LogP2.49
Rot. Bonds3

About 1-chloro-4-(prop-2-ynoxymethyl)benzene

1-chloro-4-(prop-2-ynoxymethyl)benzene (PubChem CID 10559300) has the molecular formula C10H9ClO and a molecular weight of 180.63 g/mol. Its IUPAC name is 1-chloro-4-(prop-2-ynoxymethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(prop-2-ynoxymethyl)benzene
PubChem CID10559300
Molecular FormulaC10H9ClO
Molecular Weight180.63 g/mol
Exact Mass180.03
IUPAC Name1-chloro-4-(prop-2-ynoxymethyl)benzene
SMILESC#CCOCc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO/c1-2-7-12-8-9-3-5-10(11)6-4-9/h1,3-6H,7-8H2
InChIKeyVUJITVTVTWYDAK-UHFFFAOYSA-N
XLogP2.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(prop-2-ynoxymethyl)benzene?
The IUPAC name of 1-chloro-4-(prop-2-ynoxymethyl)benzene (CID 10559300) is 1-chloro-4-(prop-2-ynoxymethyl)benzene.
What is the SMILES notation for 1-chloro-4-(prop-2-ynoxymethyl)benzene?
The canonical SMILES for 1-chloro-4-(prop-2-ynoxymethyl)benzene is C#CCOCc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(prop-2-ynoxymethyl)benzene?
The InChIKey is VUJITVTVTWYDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO/c1-2-7-12-8-9-3-5-10(11)6-4-9/h1,3-6H,7-8H2.
What are the key properties of 1-chloro-4-(prop-2-ynoxymethyl)benzene?
1-chloro-4-(prop-2-ynoxymethyl)benzene has a molecular weight of 180.63 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(prop-2-ynoxymethyl)benzene is sourced from PubChem (CID 10559300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).