2-phenoxy-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diamine

C12H10N2O2 — CID 175023268

IUPAC2-phenoxy-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diamine
SMILESNc1cc2c(c(Oc3ccccc3)c1N)O2
InChIInChI=1S/C12H10N2O2/c13-8-6-9-11(16-9)12(10(8)14)15-7-4-2-1-3-5-7/h1-6H,13-14H2
InChIKeyJGJBKRPVHMFCEE-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.75
Rot. Bonds2

About 2-phenoxy-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diamine

2-phenoxy-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diamine (PubChem CID 175023268) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-phenoxy-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diamine.

Molecular Properties

Compound Name2-phenoxy-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diamine
PubChem CID175023268
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name2-phenoxy-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diamine
SMILESNc1cc2c(c(Oc3ccccc3)c1N)O2
InChIInChI=1S/C12H10N2O2/c13-8-6-9-11(16-9)12(10(8)14)15-7-4-2-1-3-5-7/h1-6H,13-14H2
InChIKeyJGJBKRPVHMFCEE-UHFFFAOYSA-N
XLogP2.75
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diamine?
The IUPAC name of 2-phenoxy-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diamine (CID 175023268) is 2-phenoxy-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diamine.
What is the SMILES notation for 2-phenoxy-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diamine?
The canonical SMILES for 2-phenoxy-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diamine is Nc1cc2c(c(Oc3ccccc3)c1N)O2.
What is the InChIKey of 2-phenoxy-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diamine?
The InChIKey is JGJBKRPVHMFCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c13-8-6-9-11(16-9)12(10(8)14)15-7-4-2-1-3-5-7/h1-6H,13-14H2.
What are the key properties of 2-phenoxy-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diamine?
2-phenoxy-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diamine has a molecular weight of 214.22 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-diamine is sourced from PubChem (CID 175023268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).