3-chloro-4-hydroxy-5-propan-2-ylbenzaldehyde

C10H11ClO2 — CID 3022860

IUPAC3-chloro-4-hydroxy-5-propan-2-ylbenzaldehyde
SMILESCC(C)c1cc(C=O)cc(Cl)c1O
InChIInChI=1S/C10H11ClO2/c1-6(2)8-3-7(5-12)4-9(11)10(8)13/h3-6,13H,1-2H3
InChIKeyMJPDRZNCPYMJSA-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.98
Rot. Bonds2

About 3-chloro-4-hydroxy-5-propan-2-ylbenzaldehyde

3-chloro-4-hydroxy-5-propan-2-ylbenzaldehyde (PubChem CID 3022860) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-5-propan-2-ylbenzaldehyde.

Molecular Properties

Compound Name3-chloro-4-hydroxy-5-propan-2-ylbenzaldehyde
PubChem CID3022860
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name3-chloro-4-hydroxy-5-propan-2-ylbenzaldehyde
SMILESCC(C)c1cc(C=O)cc(Cl)c1O
InChIInChI=1S/C10H11ClO2/c1-6(2)8-3-7(5-12)4-9(11)10(8)13/h3-6,13H,1-2H3
InChIKeyMJPDRZNCPYMJSA-UHFFFAOYSA-N
XLogP2.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hydroxy-5-propan-2-ylbenzaldehyde?
The IUPAC name of 3-chloro-4-hydroxy-5-propan-2-ylbenzaldehyde (CID 3022860) is 3-chloro-4-hydroxy-5-propan-2-ylbenzaldehyde.
What is the SMILES notation for 3-chloro-4-hydroxy-5-propan-2-ylbenzaldehyde?
The canonical SMILES for 3-chloro-4-hydroxy-5-propan-2-ylbenzaldehyde is CC(C)c1cc(C=O)cc(Cl)c1O.
What is the InChIKey of 3-chloro-4-hydroxy-5-propan-2-ylbenzaldehyde?
The InChIKey is MJPDRZNCPYMJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-6(2)8-3-7(5-12)4-9(11)10(8)13/h3-6,13H,1-2H3.
What are the key properties of 3-chloro-4-hydroxy-5-propan-2-ylbenzaldehyde?
3-chloro-4-hydroxy-5-propan-2-ylbenzaldehyde has a molecular weight of 198.65 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-5-propan-2-ylbenzaldehyde is sourced from PubChem (CID 3022860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).