(E)-4-(6-amino-3-pyridinyl)but-3-en-2-one

C9H10N2O — CID 59169995

IUPAC(E)-4-(6-amino-3-pyridinyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(N)nc1
InChIInChI=1S/C9H10N2O/c1-7(12)2-3-8-4-5-9(10)11-6-8/h2-6H,1H3,(H2,10,11)/b3-2+
InChIKeyQPGJQJHBDBLOBA-NSCUHMNNSA-N
MW162.19 g/mol
LogP1.27
Rot. Bonds2

About (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one

(E)-4-(6-amino-3-pyridinyl)but-3-en-2-one (PubChem CID 59169995) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(6-amino-3-pyridinyl)but-3-en-2-one
PubChem CID59169995
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name(E)-4-(6-amino-3-pyridinyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(N)nc1
InChIInChI=1S/C9H10N2O/c1-7(12)2-3-8-4-5-9(10)11-6-8/h2-6H,1H3,(H2,10,11)/b3-2+
InChIKeyQPGJQJHBDBLOBA-NSCUHMNNSA-N
XLogP1.27
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one?
The IUPAC name of (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one (CID 59169995) is (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one is CC(=O)/C=C/c1ccc(N)nc1.
What is the InChIKey of (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one?
The InChIKey is QPGJQJHBDBLOBA-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H10N2O/c1-7(12)2-3-8-4-5-9(10)11-6-8/h2-6H,1H3,(H2,10,11)/b3-2+.
What are the key properties of (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one?
(E)-4-(6-amino-3-pyridinyl)but-3-en-2-one has a molecular weight of 162.19 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(6-amino-3-pyridinyl)but-3-en-2-one is sourced from PubChem (CID 59169995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).