2-[2-[(propan-2-ylamino)methyl]prop-2-enyl]pyridazin-3-one

C11H17N3O — CID 103072319

IUPAC2-[2-[(propan-2-ylamino)methyl]prop-2-enyl]pyridazin-3-one
SMILESC=C(CNC(C)C)Cn1ncccc1=O
InChIInChI=1S/C11H17N3O/c1-9(2)12-7-10(3)8-14-11(15)5-4-6-13-14/h4-6,9,12H,3,7-8H2,1-2H3
InChIKeyLBMKQIUZXAIOQY-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.80
Rot. Bonds5

About 2-[2-[(propan-2-ylamino)methyl]prop-2-enyl]pyridazin-3-one

2-[2-[(propan-2-ylamino)methyl]prop-2-enyl]pyridazin-3-one (PubChem CID 103072319) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 2-[2-[(propan-2-ylamino)methyl]prop-2-enyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[(propan-2-ylamino)methyl]prop-2-enyl]pyridazin-3-one
PubChem CID103072319
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name2-[2-[(propan-2-ylamino)methyl]prop-2-enyl]pyridazin-3-one
SMILESC=C(CNC(C)C)Cn1ncccc1=O
InChIInChI=1S/C11H17N3O/c1-9(2)12-7-10(3)8-14-11(15)5-4-6-13-14/h4-6,9,12H,3,7-8H2,1-2H3
InChIKeyLBMKQIUZXAIOQY-UHFFFAOYSA-N
XLogP0.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(propan-2-ylamino)methyl]prop-2-enyl]pyridazin-3-one?
The IUPAC name of 2-[2-[(propan-2-ylamino)methyl]prop-2-enyl]pyridazin-3-one (CID 103072319) is 2-[2-[(propan-2-ylamino)methyl]prop-2-enyl]pyridazin-3-one.
What is the SMILES notation for 2-[2-[(propan-2-ylamino)methyl]prop-2-enyl]pyridazin-3-one?
The canonical SMILES for 2-[2-[(propan-2-ylamino)methyl]prop-2-enyl]pyridazin-3-one is C=C(CNC(C)C)Cn1ncccc1=O.
What is the InChIKey of 2-[2-[(propan-2-ylamino)methyl]prop-2-enyl]pyridazin-3-one?
The InChIKey is LBMKQIUZXAIOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-9(2)12-7-10(3)8-14-11(15)5-4-6-13-14/h4-6,9,12H,3,7-8H2,1-2H3.
What are the key properties of 2-[2-[(propan-2-ylamino)methyl]prop-2-enyl]pyridazin-3-one?
2-[2-[(propan-2-ylamino)methyl]prop-2-enyl]pyridazin-3-one has a molecular weight of 207.28 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(propan-2-ylamino)methyl]prop-2-enyl]pyridazin-3-one is sourced from PubChem (CID 103072319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).