3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-propan-2-ylpyridin-2-one

C12H17N3O — CID 174243400

IUPAC3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-propan-2-ylpyridin-2-one
SMILESC/N=C/C(=CN)c1cccn(C(C)C)c1=O
InChIInChI=1S/C12H17N3O/c1-9(2)15-6-4-5-11(12(15)16)10(7-13)8-14-3/h4-9H,13H2,1-3H3/b10-7?,14-8+
InChIKeyQJCWQRKANXACHQ-KIZHLJRVSA-N
MW219.29 g/mol
LogP1.43
Rot. Bonds3

About 3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-propan-2-ylpyridin-2-one

3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-propan-2-ylpyridin-2-one (PubChem CID 174243400) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-propan-2-ylpyridin-2-one
PubChem CID174243400
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-propan-2-ylpyridin-2-one
SMILESC/N=C/C(=CN)c1cccn(C(C)C)c1=O
InChIInChI=1S/C12H17N3O/c1-9(2)15-6-4-5-11(12(15)16)10(7-13)8-14-3/h4-9H,13H2,1-3H3/b10-7?,14-8+
InChIKeyQJCWQRKANXACHQ-KIZHLJRVSA-N
XLogP1.43
TPSA60.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-propan-2-ylpyridin-2-one?
The IUPAC name of 3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-propan-2-ylpyridin-2-one (CID 174243400) is 3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-propan-2-ylpyridin-2-one.
What is the SMILES notation for 3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-propan-2-ylpyridin-2-one?
The canonical SMILES for 3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-propan-2-ylpyridin-2-one is C/N=C/C(=CN)c1cccn(C(C)C)c1=O.
What is the InChIKey of 3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-propan-2-ylpyridin-2-one?
The InChIKey is QJCWQRKANXACHQ-KIZHLJRVSA-N. The full InChI is InChI=1S/C12H17N3O/c1-9(2)15-6-4-5-11(12(15)16)10(7-13)8-14-3/h4-9H,13H2,1-3H3/b10-7?,14-8+.
What are the key properties of 3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-propan-2-ylpyridin-2-one?
3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-propan-2-ylpyridin-2-one has a molecular weight of 219.29 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-3-methyliminoprop-1-en-2-yl)-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 174243400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).