2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde

C9H10O3 — CID 90478086

IUPAC2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
SMILESO=CC1C=CC2=C(C1)OCCO2
InChIInChI=1S/C9H10O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,6-7H,3-5H2
InChIKeyKMQFJNPHYFCCCH-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.02
Rot. Bonds1

About 2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde

2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde (PubChem CID 90478086) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde.

Molecular Properties

Compound Name2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
PubChem CID90478086
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
SMILESO=CC1C=CC2=C(C1)OCCO2
InChIInChI=1S/C9H10O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,6-7H,3-5H2
InChIKeyKMQFJNPHYFCCCH-UHFFFAOYSA-N
XLogP1.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-Fluoro-5-methoxy-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
CID 89058206
1-(5-Fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone
CID 156693452
4-Methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 12679832
7-Methyl-2,3,7,8-tetrahydro-1,4-benzodioxine
CID 68083209
5-methyl-3,6-dihydro-2H-1,4-benzodioxine-5-carbaldehyde
CID 87587893
4-Ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde
CID 88672005
3-Propoxycyclohexa-2,4-diene-1-carbaldehyde
CID 89146276
4-Butoxy-3,5-dimethoxycyclohexa-2,4-diene-1-carbaldehyde
CID 89605925
4-Propoxycyclohexa-2,4-diene-1-carbaldehyde
CID 126746942
2-(Hydroxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
CID 142169786
2-(Ethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
CID 142169795
2-(Butoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
CID 142169798

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
The IUPAC name of 2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde (CID 90478086) is 2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde.
What is the SMILES notation for 2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
The canonical SMILES for 2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde is O=CC1C=CC2=C(C1)OCCO2.
What is the InChIKey of 2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
The InChIKey is KMQFJNPHYFCCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,6-7H,3-5H2.
What are the key properties of 2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde has a molecular weight of 166.18 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde is sourced from PubChem (CID 90478086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).