3-chloro-4-prop-2-enylphenol

C9H9ClO — CID 70565458

IUPAC3-chloro-4-prop-2-enylphenol
SMILESC=CCc1ccc(O)cc1Cl
InChIInChI=1S/C9H9ClO/c1-2-3-7-4-5-8(11)6-9(7)10/h2,4-6,11H,1,3H2
InChIKeyMPBGORGEIQRCAC-UHFFFAOYSA-N
MW168.62 g/mol
LogP2.77
Rot. Bonds2

About 3-chloro-4-prop-2-enylphenol

3-chloro-4-prop-2-enylphenol (PubChem CID 70565458) has the molecular formula C9H9ClO and a molecular weight of 168.62 g/mol. Its IUPAC name is 3-chloro-4-prop-2-enylphenol.

Molecular Properties

Compound Name3-chloro-4-prop-2-enylphenol
PubChem CID70565458
Molecular FormulaC9H9ClO
Molecular Weight168.62 g/mol
Exact Mass168.03
IUPAC Name3-chloro-4-prop-2-enylphenol
SMILESC=CCc1ccc(O)cc1Cl
InChIInChI=1S/C9H9ClO/c1-2-3-7-4-5-8(11)6-9(7)10/h2,4-6,11H,1,3H2
InChIKeyMPBGORGEIQRCAC-UHFFFAOYSA-N
XLogP2.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.62
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-prop-2-enylphenol?
The IUPAC name of 3-chloro-4-prop-2-enylphenol (CID 70565458) is 3-chloro-4-prop-2-enylphenol.
What is the SMILES notation for 3-chloro-4-prop-2-enylphenol?
The canonical SMILES for 3-chloro-4-prop-2-enylphenol is C=CCc1ccc(O)cc1Cl.
What is the InChIKey of 3-chloro-4-prop-2-enylphenol?
The InChIKey is MPBGORGEIQRCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO/c1-2-3-7-4-5-8(11)6-9(7)10/h2,4-6,11H,1,3H2.
What are the key properties of 3-chloro-4-prop-2-enylphenol?
3-chloro-4-prop-2-enylphenol has a molecular weight of 168.62 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-prop-2-enylphenol is sourced from PubChem (CID 70565458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).