5-(1-azidoethyl)-2-methyl-6-phenylpyridazin-3-one

C13H13N5O — CID 118938007

IUPAC5-(1-azidoethyl)-2-methyl-6-phenylpyridazin-3-one
SMILESCC(N=[N+]=[N-])c1cc(=O)n(C)nc1-c1ccccc1
InChIInChI=1S/C13H13N5O/c1-9(15-17-14)11-8-12(19)18(2)16-13(11)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyDYPBWHHBFOCAPU-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.82
Rot. Bonds3

About 5-(1-azidoethyl)-2-methyl-6-phenylpyridazin-3-one

5-(1-azidoethyl)-2-methyl-6-phenylpyridazin-3-one (PubChem CID 118938007) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 5-(1-azidoethyl)-2-methyl-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-(1-azidoethyl)-2-methyl-6-phenylpyridazin-3-one
PubChem CID118938007
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name5-(1-azidoethyl)-2-methyl-6-phenylpyridazin-3-one
SMILESCC(N=[N+]=[N-])c1cc(=O)n(C)nc1-c1ccccc1
InChIInChI=1S/C13H13N5O/c1-9(15-17-14)11-8-12(19)18(2)16-13(11)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyDYPBWHHBFOCAPU-UHFFFAOYSA-N
XLogP2.82
TPSA83.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-azidoethyl)-2-methyl-6-phenylpyridazin-3-one?
The IUPAC name of 5-(1-azidoethyl)-2-methyl-6-phenylpyridazin-3-one (CID 118938007) is 5-(1-azidoethyl)-2-methyl-6-phenylpyridazin-3-one.
What is the SMILES notation for 5-(1-azidoethyl)-2-methyl-6-phenylpyridazin-3-one?
The canonical SMILES for 5-(1-azidoethyl)-2-methyl-6-phenylpyridazin-3-one is CC(N=[N+]=[N-])c1cc(=O)n(C)nc1-c1ccccc1.
What is the InChIKey of 5-(1-azidoethyl)-2-methyl-6-phenylpyridazin-3-one?
The InChIKey is DYPBWHHBFOCAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-9(15-17-14)11-8-12(19)18(2)16-13(11)10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of 5-(1-azidoethyl)-2-methyl-6-phenylpyridazin-3-one?
5-(1-azidoethyl)-2-methyl-6-phenylpyridazin-3-one has a molecular weight of 255.28 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-azidoethyl)-2-methyl-6-phenylpyridazin-3-one is sourced from PubChem (CID 118938007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).