3-chloro-4-hydroxy-5-methoxybenzaldehyde

C8H7ClO3 — CID 29622

IUPAC3-chloro-4-hydroxy-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(Cl)c1O
InChIInChI=1S/C8H7ClO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
InChIKeyONIVKFDMLVBDRK-UHFFFAOYSA-N
MW186.59 g/mol
LogP1.87
Rot. Bonds2

About 3-chloro-4-hydroxy-5-methoxybenzaldehyde

3-chloro-4-hydroxy-5-methoxybenzaldehyde (PubChem CID 29622) has the molecular formula C8H7ClO3 and a molecular weight of 186.59 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-5-methoxybenzaldehyde.

Molecular Properties

Compound Name3-chloro-4-hydroxy-5-methoxybenzaldehyde
PubChem CID29622
Molecular FormulaC8H7ClO3
Molecular Weight186.59 g/mol
Exact Mass186.01
IUPAC Name3-chloro-4-hydroxy-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(Cl)c1O
InChIInChI=1S/C8H7ClO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
InChIKeyONIVKFDMLVBDRK-UHFFFAOYSA-N
XLogP1.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.59
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxybenzaldehyde?
The IUPAC name of 3-chloro-4-hydroxy-5-methoxybenzaldehyde (CID 29622) is 3-chloro-4-hydroxy-5-methoxybenzaldehyde.
What is the SMILES notation for 3-chloro-4-hydroxy-5-methoxybenzaldehyde?
The canonical SMILES for 3-chloro-4-hydroxy-5-methoxybenzaldehyde is COc1cc(C=O)cc(Cl)c1O.
What is the InChIKey of 3-chloro-4-hydroxy-5-methoxybenzaldehyde?
The InChIKey is ONIVKFDMLVBDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3.
What are the key properties of 3-chloro-4-hydroxy-5-methoxybenzaldehyde?
3-chloro-4-hydroxy-5-methoxybenzaldehyde has a molecular weight of 186.59 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hydroxy-5-methoxybenzaldehyde is sourced from PubChem (CID 29622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).