8-amino-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-9-carbaldehyde

C12H15NO3 — CID 166812127

IUPAC8-amino-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-9-carbaldehyde
SMILESNc1c(C=O)ccc2c1OCCCCCO2
InChIInChI=1S/C12H15NO3/c13-11-9(8-14)4-5-10-12(11)16-7-3-1-2-6-15-10/h4-5,8H,1-3,6-7,13H2
InChIKeyKQMASVFJYBHFIL-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.02
Rot. Bonds1

About 8-amino-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-9-carbaldehyde

8-amino-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-9-carbaldehyde (PubChem CID 166812127) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 8-amino-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-9-carbaldehyde.

Molecular Properties

Compound Name8-amino-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-9-carbaldehyde
PubChem CID166812127
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name8-amino-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-9-carbaldehyde
SMILESNc1c(C=O)ccc2c1OCCCCCO2
InChIInChI=1S/C12H15NO3/c13-11-9(8-14)4-5-10-12(11)16-7-3-1-2-6-15-10/h4-5,8H,1-3,6-7,13H2
InChIKeyKQMASVFJYBHFIL-UHFFFAOYSA-N
XLogP2.02
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-9-carbaldehyde?
The IUPAC name of 8-amino-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-9-carbaldehyde (CID 166812127) is 8-amino-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-9-carbaldehyde.
What is the SMILES notation for 8-amino-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-9-carbaldehyde?
The canonical SMILES for 8-amino-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-9-carbaldehyde is Nc1c(C=O)ccc2c1OCCCCCO2.
What is the InChIKey of 8-amino-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-9-carbaldehyde?
The InChIKey is KQMASVFJYBHFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c13-11-9(8-14)4-5-10-12(11)16-7-3-1-2-6-15-10/h4-5,8H,1-3,6-7,13H2.
What are the key properties of 8-amino-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-9-carbaldehyde?
8-amino-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-9-carbaldehyde has a molecular weight of 221.26 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-9-carbaldehyde is sourced from PubChem (CID 166812127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).