1,3-dihydroxy-3H-2-benzofuran-1-carbaldehyde

C9H8O4 — CID 174564249

IUPAC1,3-dihydroxy-3H-2-benzofuran-1-carbaldehyde
SMILESO=CC1(O)OC(O)c2ccccc21
InChIInChI=1S/C9H8O4/c10-5-9(12)7-4-2-1-3-6(7)8(11)13-9/h1-5,8,11-12H
InChIKeyIQHKQCXSRYVFHG-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.05
Rot. Bonds1

About 1,3-dihydroxy-3H-2-benzofuran-1-carbaldehyde

1,3-dihydroxy-3H-2-benzofuran-1-carbaldehyde (PubChem CID 174564249) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 1,3-dihydroxy-3H-2-benzofuran-1-carbaldehyde.

Molecular Properties

Compound Name1,3-dihydroxy-3H-2-benzofuran-1-carbaldehyde
PubChem CID174564249
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name1,3-dihydroxy-3H-2-benzofuran-1-carbaldehyde
SMILESO=CC1(O)OC(O)c2ccccc21
InChIInChI=1S/C9H8O4/c10-5-9(12)7-4-2-1-3-6(7)8(11)13-9/h1-5,8,11-12H
InChIKeyIQHKQCXSRYVFHG-UHFFFAOYSA-N
XLogP0.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,3'R)-1,3'-dihydroxyspiro[1H-2-benzofuran-3,2'-3H-indene]-1'-one
CID 51357623
[4-[3-hydroxy-1-[4-(oxirane-2-carbonyloxy)phenyl]-3H-2-benzofuran-1-yl]phenyl] oxirane-2-carboxylate
CID 176986863
3,3-dimethyl-1H-2-benzofuran-1-carbaldehyde
CID 175560002
pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde
CID 90482137
(2S,16S)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene-9-carbaldehyde
CID 98163241
(1R,3R)-3-ethyl-1-methyl-3H-2-benzofuran-1-ol
CID 15741867
(1S,3R)-1,3-dihydro-2-benzofuran-1,3-diol
CID 45117222
1-hydroxyisoindole-1-carbaldehyde
CID 175043171
(1S,2R,3R)-1,2,3-tribromo-2,3-dihydroindene-1-carbaldehyde
CID 15448002
spiro[1,4-dihydroisochromene-3,1'-cyclohexane]-1-ol
CID 2752895
15-methyl-8-nitrosotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbaldehyde
CID 88901850
8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene
CID 87081194

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-3H-2-benzofuran-1-carbaldehyde?
The IUPAC name of 1,3-dihydroxy-3H-2-benzofuran-1-carbaldehyde (CID 174564249) is 1,3-dihydroxy-3H-2-benzofuran-1-carbaldehyde.
What is the SMILES notation for 1,3-dihydroxy-3H-2-benzofuran-1-carbaldehyde?
The canonical SMILES for 1,3-dihydroxy-3H-2-benzofuran-1-carbaldehyde is O=CC1(O)OC(O)c2ccccc21.
What is the InChIKey of 1,3-dihydroxy-3H-2-benzofuran-1-carbaldehyde?
The InChIKey is IQHKQCXSRYVFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-5-9(12)7-4-2-1-3-6(7)8(11)13-9/h1-5,8,11-12H.
What are the key properties of 1,3-dihydroxy-3H-2-benzofuran-1-carbaldehyde?
1,3-dihydroxy-3H-2-benzofuran-1-carbaldehyde has a molecular weight of 180.16 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-3H-2-benzofuran-1-carbaldehyde is sourced from PubChem (CID 174564249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).