4-amino-3,5-bis(oxetan-3-yloxy)benzonitrile

C13H14N2O4 — CID 151493101

IUPAC4-amino-3,5-bis(oxetan-3-yloxy)benzonitrile
SMILESN#Cc1cc(OC2COC2)c(N)c(OC2COC2)c1
InChIInChI=1S/C13H14N2O4/c14-3-8-1-11(18-9-4-16-5-9)13(15)12(2-8)19-10-6-17-7-10/h1-2,9-10H,4-7,15H2
InChIKeyPOWJJGUXOPXWBK-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.70
Rot. Bonds4

About 4-amino-3,5-bis(oxetan-3-yloxy)benzonitrile

4-amino-3,5-bis(oxetan-3-yloxy)benzonitrile (PubChem CID 151493101) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-amino-3,5-bis(oxetan-3-yloxy)benzonitrile.

Molecular Properties

Compound Name4-amino-3,5-bis(oxetan-3-yloxy)benzonitrile
PubChem CID151493101
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name4-amino-3,5-bis(oxetan-3-yloxy)benzonitrile
SMILESN#Cc1cc(OC2COC2)c(N)c(OC2COC2)c1
InChIInChI=1S/C13H14N2O4/c14-3-8-1-11(18-9-4-16-5-9)13(15)12(2-8)19-10-6-17-7-10/h1-2,9-10H,4-7,15H2
InChIKeyPOWJJGUXOPXWBK-UHFFFAOYSA-N
XLogP0.70
TPSA86.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-bis(oxetan-3-yloxy)benzonitrile?
The IUPAC name of 4-amino-3,5-bis(oxetan-3-yloxy)benzonitrile (CID 151493101) is 4-amino-3,5-bis(oxetan-3-yloxy)benzonitrile.
What is the SMILES notation for 4-amino-3,5-bis(oxetan-3-yloxy)benzonitrile?
The canonical SMILES for 4-amino-3,5-bis(oxetan-3-yloxy)benzonitrile is N#Cc1cc(OC2COC2)c(N)c(OC2COC2)c1.
What is the InChIKey of 4-amino-3,5-bis(oxetan-3-yloxy)benzonitrile?
The InChIKey is POWJJGUXOPXWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c14-3-8-1-11(18-9-4-16-5-9)13(15)12(2-8)19-10-6-17-7-10/h1-2,9-10H,4-7,15H2.
What are the key properties of 4-amino-3,5-bis(oxetan-3-yloxy)benzonitrile?
4-amino-3,5-bis(oxetan-3-yloxy)benzonitrile has a molecular weight of 262.26 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-bis(oxetan-3-yloxy)benzonitrile is sourced from PubChem (CID 151493101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).