2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide

C9H11NO3 — CID 18442605

IUPAC2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide
SMILESNC(=O)C1COC2C=CC=CC2O1
InChIInChI=1S/C9H11NO3/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,6-8H,5H2,(H2,10,11)
InChIKeyLEXVVWQATLCGCY-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.25
Rot. Bonds1

About 2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide

2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide (PubChem CID 18442605) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide
PubChem CID18442605
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide
SMILESNC(=O)C1COC2C=CC=CC2O1
InChIInChI=1S/C9H11NO3/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,6-8H,5H2,(H2,10,11)
InChIKeyLEXVVWQATLCGCY-UHFFFAOYSA-N
XLogP-0.25
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of 2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide (CID 18442605) is 2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for 2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for 2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide is NC(=O)C1COC2C=CC=CC2O1.
What is the InChIKey of 2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LEXVVWQATLCGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,6-8H,5H2,(H2,10,11).
What are the key properties of 2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide?
2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 181.19 g/mol, XLogP of -0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,8a-tetrahydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 18442605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).