3-chloro-4,5-dihydroxybenzaldehyde

C7H5ClO3 — CID 2468182

IUPAC3-chloro-4,5-dihydroxybenzaldehyde
SMILESO=Cc1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C7H5ClO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H
InChIKeyRNNPYEYJHJEDLU-UHFFFAOYSA-N
MW172.57 g/mol
LogP1.56
Rot. Bonds1

About 3-chloro-4,5-dihydroxybenzaldehyde

3-chloro-4,5-dihydroxybenzaldehyde (PubChem CID 2468182) has the molecular formula C7H5ClO3 and a molecular weight of 172.57 g/mol. Its IUPAC name is 3-chloro-4,5-dihydroxybenzaldehyde.

Molecular Properties

Compound Name3-chloro-4,5-dihydroxybenzaldehyde
PubChem CID2468182
Molecular FormulaC7H5ClO3
Molecular Weight172.57 g/mol
Exact Mass171.99
IUPAC Name3-chloro-4,5-dihydroxybenzaldehyde
SMILESO=Cc1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C7H5ClO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H
InChIKeyRNNPYEYJHJEDLU-UHFFFAOYSA-N
XLogP1.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.57
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trihydroxybenzaldehyde
CID 157253405
4,5-dihydroxybenzene-1,3-dicarbaldehyde
CID 19069872
N-(3-chloro-5-formyl-2-hydroxyphenyl)acetamide
CID 23520857
(2E,5E)-2,5-bis[(3-chloro-4,5-dihydroxyphenyl)methylidene]cyclopentan-1-one
CID 9184837
2-[(3-chloro-4,5-dihydroxyphenyl)methylidene]indene-1,3-dione
CID 9185263
3-chloro-4-hydroxy-1-benzothiophene-6-carbaldehyde
CID 130805786
3,5-dichloro-2-hydroxybenzaldehyde;palladium(2+)
CID 175867579
3,5-dihydroxy-4-phenylbenzaldehyde
CID 178159444
5-formyl-1,2-dihydroxy-3-(sulfinoamino)benzene
CID 19389206
3,5-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 169438397
2,3-dichloro-5-formylbenzoic acid
CID 171006374
5,6-dichloropyridine-3-carbaldehyde
CID 11535654

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,5-dihydroxybenzaldehyde?
The IUPAC name of 3-chloro-4,5-dihydroxybenzaldehyde (CID 2468182) is 3-chloro-4,5-dihydroxybenzaldehyde.
What is the SMILES notation for 3-chloro-4,5-dihydroxybenzaldehyde?
The canonical SMILES for 3-chloro-4,5-dihydroxybenzaldehyde is O=Cc1cc(O)c(O)c(Cl)c1.
What is the InChIKey of 3-chloro-4,5-dihydroxybenzaldehyde?
The InChIKey is RNNPYEYJHJEDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H.
What are the key properties of 3-chloro-4,5-dihydroxybenzaldehyde?
3-chloro-4,5-dihydroxybenzaldehyde has a molecular weight of 172.57 g/mol, XLogP of 1.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,5-dihydroxybenzaldehyde is sourced from PubChem (CID 2468182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).