3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyridin-2-one

C9H11N3O — CID 171101127

IUPAC3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyridin-2-one
SMILESC/N=C/C(=C\N)c1ccc[nH]c1=O
InChIInChI=1S/C9H11N3O/c1-11-6-7(5-10)8-3-2-4-12-9(8)13/h2-6H,10H2,1H3,(H,12,13)/b7-5+,11-6+
InChIKeyHJQMMRAQKVGCMV-YXJPLFFZSA-N
MW177.21 g/mol
LogP0.38
Rot. Bonds2

About 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyridin-2-one

3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyridin-2-one (PubChem CID 171101127) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyridin-2-one
PubChem CID171101127
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyridin-2-one
SMILESC/N=C/C(=C\N)c1ccc[nH]c1=O
InChIInChI=1S/C9H11N3O/c1-11-6-7(5-10)8-3-2-4-12-9(8)13/h2-6H,10H2,1H3,(H,12,13)/b7-5+,11-6+
InChIKeyHJQMMRAQKVGCMV-YXJPLFFZSA-N
XLogP0.38
TPSA71.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyridin-2-one?
The IUPAC name of 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyridin-2-one (CID 171101127) is 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyridin-2-one is C/N=C/C(=C\N)c1ccc[nH]c1=O.
What is the InChIKey of 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyridin-2-one?
The InChIKey is HJQMMRAQKVGCMV-YXJPLFFZSA-N. The full InChI is InChI=1S/C9H11N3O/c1-11-6-7(5-10)8-3-2-4-12-9(8)13/h2-6H,10H2,1H3,(H,12,13)/b7-5+,11-6+.
What are the key properties of 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyridin-2-one?
3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyridin-2-one has a molecular weight of 177.21 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 171101127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).