3-chloro-2,6-dihydroxy-4-methylbenzaldehyde

C8H7ClO3 — CID 6426722

IUPAC3-chloro-2,6-dihydroxy-4-methylbenzaldehyde
SMILESCc1cc(O)c(C=O)c(O)c1Cl
InChIInChI=1S/C8H7ClO3/c1-4-2-6(11)5(3-10)8(12)7(4)9/h2-3,11-12H,1H3
InChIKeyIOTAGSGSURFFDS-UHFFFAOYSA-N
MW186.59 g/mol
LogP1.87
Rot. Bonds1

About 3-chloro-2,6-dihydroxy-4-methylbenzaldehyde

3-chloro-2,6-dihydroxy-4-methylbenzaldehyde (PubChem CID 6426722) has the molecular formula C8H7ClO3 and a molecular weight of 186.59 g/mol. Its IUPAC name is 3-chloro-2,6-dihydroxy-4-methylbenzaldehyde.

Molecular Properties

Compound Name3-chloro-2,6-dihydroxy-4-methylbenzaldehyde
PubChem CID6426722
Molecular FormulaC8H7ClO3
Molecular Weight186.59 g/mol
Exact Mass186.01
IUPAC Name3-chloro-2,6-dihydroxy-4-methylbenzaldehyde
SMILESCc1cc(O)c(C=O)c(O)c1Cl
InChIInChI=1S/C8H7ClO3/c1-4-2-6(11)5(3-10)8(12)7(4)9/h2-3,11-12H,1H3
InChIKeyIOTAGSGSURFFDS-UHFFFAOYSA-N
XLogP1.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.59
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-Dihydroxy-4-Methylbenzaldehyde
CID 458186
Colletochlorin B
CID 6439644
Ilicicolin A
CID 6445117
3-Chloro-4,6-Dihydroxy-5-[(2e,6e,8s)-8-Hydroxy-3,7-Dimethylnona-2,6-Dien-1-Yl]-2-Methylbenzaldehyde
CID 78225359
5-chloro-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxybenzaldehyde
CID 87429707
5-Chloro-2,4-dihydroxybenzaldehyde
CID 14766072
1-(5-Chloro-2,4-dihydroxyphenyl)ethan-1-one
CID 17245119
5-chloro-2,4-dihydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7,11-trimethyldodeca-2,6,11-trienyl]-6-methylbenzaldehyde
CID 164612354
Pestalone E
CID 155530617
gamma-Resorcylic acid, 3-chloro-4-methyl-
CID 3056890
gamma-Resorcylic acid, 3,5-dichloro-4-methyl-
CID 3056891
3-Chloro-6-hydroxy-2,4-dimethylbenzaldehyde
CID 3335082

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,6-dihydroxy-4-methylbenzaldehyde?
The IUPAC name of 3-chloro-2,6-dihydroxy-4-methylbenzaldehyde (CID 6426722) is 3-chloro-2,6-dihydroxy-4-methylbenzaldehyde.
What is the SMILES notation for 3-chloro-2,6-dihydroxy-4-methylbenzaldehyde?
The canonical SMILES for 3-chloro-2,6-dihydroxy-4-methylbenzaldehyde is Cc1cc(O)c(C=O)c(O)c1Cl.
What is the InChIKey of 3-chloro-2,6-dihydroxy-4-methylbenzaldehyde?
The InChIKey is IOTAGSGSURFFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3/c1-4-2-6(11)5(3-10)8(12)7(4)9/h2-3,11-12H,1H3.
What are the key properties of 3-chloro-2,6-dihydroxy-4-methylbenzaldehyde?
3-chloro-2,6-dihydroxy-4-methylbenzaldehyde has a molecular weight of 186.59 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,6-dihydroxy-4-methylbenzaldehyde is sourced from PubChem (CID 6426722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).