3-amino-3-pyridin-4-ylprop-1-en-1-one

C8H8N2O — CID 91806379

IUPAC3-amino-3-pyridin-4-ylprop-1-en-1-one
SMILESNC(C=C=O)c1ccncc1
InChIInChI=1S/C8H8N2O/c9-8(3-6-11)7-1-4-10-5-2-7/h1-5,8H,9H2
InChIKeyHOBMWFNIOHAHDW-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.47
Rot. Bonds2

About 3-amino-3-pyridin-4-ylprop-1-en-1-one

3-amino-3-pyridin-4-ylprop-1-en-1-one (PubChem CID 91806379) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 3-amino-3-pyridin-4-ylprop-1-en-1-one.

Molecular Properties

Compound Name3-amino-3-pyridin-4-ylprop-1-en-1-one
PubChem CID91806379
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name3-amino-3-pyridin-4-ylprop-1-en-1-one
SMILESNC(C=C=O)c1ccncc1
InChIInChI=1S/C8H8N2O/c9-8(3-6-11)7-1-4-10-5-2-7/h1-5,8H,9H2
InChIKeyHOBMWFNIOHAHDW-UHFFFAOYSA-N
XLogP0.47
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-pyridin-4-ylprop-2-en-1-amine
CID 55293732
[amino(pyridin-4-yl)methyl] formate
CID 174789488
2-bromo-2-pyridin-4-ylacetaldehyde;hydrobromide
CID 53406533
1-pyridin-4-ylpent-3-yn-1-amine
CID 62311977
2-amino-2-pyridin-4-ylacetic acid;hydrochloride
CID 42614333
(1S)-2,2-dimethyl-1-pyridin-4-ylpropan-1-amine
CID 94424618
(2S)-2-amino-3-pyridin-4-ylpropanal
CID 22827621
(1S)-1-pyridin-4-ylpropan-1-amine
CID 26722519
ethane;molecular hydrogen;(1S)-1-pyridin-4-ylethanamine
CID 142237918
(1R)-2,2-dimethyl-1-pyridin-4-ylpropan-1-amine;hydrochloride
CID 171246376
3-pyridin-4-ylpentanedial
CID 21411773
(1S)-1-pyridin-4-ylpropane-1,3-diamine;hydrochloride
CID 171219797

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-pyridin-4-ylprop-1-en-1-one?
The IUPAC name of 3-amino-3-pyridin-4-ylprop-1-en-1-one (CID 91806379) is 3-amino-3-pyridin-4-ylprop-1-en-1-one.
What is the SMILES notation for 3-amino-3-pyridin-4-ylprop-1-en-1-one?
The canonical SMILES for 3-amino-3-pyridin-4-ylprop-1-en-1-one is NC(C=C=O)c1ccncc1.
What is the InChIKey of 3-amino-3-pyridin-4-ylprop-1-en-1-one?
The InChIKey is HOBMWFNIOHAHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c9-8(3-6-11)7-1-4-10-5-2-7/h1-5,8H,9H2.
What are the key properties of 3-amino-3-pyridin-4-ylprop-1-en-1-one?
3-amino-3-pyridin-4-ylprop-1-en-1-one has a molecular weight of 148.16 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-pyridin-4-ylprop-1-en-1-one is sourced from PubChem (CID 91806379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).