2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-amine

C10H11NO2 — CID 69373695

IUPAC2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-amine
SMILESNC1=C(C2=COC=CO2)CCC=C1
InChIInChI=1S/C10H11NO2/c11-9-4-2-1-3-8(9)10-7-12-5-6-13-10/h2,4-7H,1,3,11H2
InChIKeyXWKMSQFRIPSTDT-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.91
Rot. Bonds1

About 2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-amine

2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-amine (PubChem CID 69373695) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-amine
PubChem CID69373695
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-amine
SMILESNC1=C(C2=COC=CO2)CCC=C1
InChIInChI=1S/C10H11NO2/c11-9-4-2-1-3-8(9)10-7-12-5-6-13-10/h2,4-7H,1,3,11H2
InChIKeyXWKMSQFRIPSTDT-UHFFFAOYSA-N
XLogP1.91
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-amine?
The IUPAC name of 2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-amine (CID 69373695) is 2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-amine is NC1=C(C2=COC=CO2)CCC=C1.
What is the InChIKey of 2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-amine?
The InChIKey is XWKMSQFRIPSTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c11-9-4-2-1-3-8(9)10-7-12-5-6-13-10/h2,4-7H,1,3,11H2.
What are the key properties of 2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-amine?
2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-amine has a molecular weight of 177.20 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 69373695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).