N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyridin-3-amine

C13H13N2O3P — CID 666229

IUPACN-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyridin-3-amine
SMILESO=P1(Nc2cccnc2)COc2ccccc2OC1
InChIInChI=1S/C13H13N2O3P/c16-19(15-11-4-3-7-14-8-11)9-17-12-5-1-2-6-13(12)18-10-19/h1-8H,9-10H2,(H,15,16)
InChIKeyOYHIMEKCPNTFLJ-UHFFFAOYSA-N
MW276.23 g/mol
LogP3.16
Rot. Bonds2

About N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyridin-3-amine

N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyridin-3-amine (PubChem CID 666229) has the molecular formula C13H13N2O3P and a molecular weight of 276.23 g/mol. Its IUPAC name is N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyridin-3-amine.

Molecular Properties

Compound NameN-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyridin-3-amine
PubChem CID666229
Molecular FormulaC13H13N2O3P
Molecular Weight276.23 g/mol
Exact Mass276.07
IUPAC NameN-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyridin-3-amine
SMILESO=P1(Nc2cccnc2)COc2ccccc2OC1
InChIInChI=1S/C13H13N2O3P/c16-19(15-11-4-3-7-14-8-11)9-17-12-5-1-2-6-13(12)18-10-19/h1-8H,9-10H2,(H,15,16)
InChIKeyOYHIMEKCPNTFLJ-UHFFFAOYSA-N
XLogP3.16
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyridin-3-amine?
The IUPAC name of N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyridin-3-amine (CID 666229) is N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyridin-3-amine.
What is the SMILES notation for N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyridin-3-amine?
The canonical SMILES for N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyridin-3-amine is O=P1(Nc2cccnc2)COc2ccccc2OC1.
What is the InChIKey of N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyridin-3-amine?
The InChIKey is OYHIMEKCPNTFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N2O3P/c16-19(15-11-4-3-7-14-8-11)9-17-12-5-1-2-6-13(12)18-10-19/h1-8H,9-10H2,(H,15,16).
What are the key properties of N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyridin-3-amine?
N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyridin-3-amine has a molecular weight of 276.23 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyridin-3-amine is sourced from PubChem (CID 666229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).