3-[(2-oxidoethylamino)-pyridin-2-ylmethyl]-4-oxopent-2-en-2-olate

C13H16N2O3-2 — CID 122408828

IUPAC3-[(2-oxidoethylamino)-pyridin-2-ylmethyl]-4-oxopent-2-en-2-olate
SMILESCC(=O)C(=C(C)[O-])C(NCC[O-])c1ccccn1
InChIInChI=1S/C13H17N2O3/c1-9(17)12(10(2)18)13(15-7-8-16)11-5-3-4-6-14-11/h3-6,13,15,17H,7-8H2,1-2H3/q-1/p-1
InChIKeyLKYHELDGFSFILI-UHFFFAOYSA-M
MW248.28 g/mol
LogP-0.70
Rot. Bonds6

About 3-[(2-oxidoethylamino)-pyridin-2-ylmethyl]-4-oxopent-2-en-2-olate

3-[(2-oxidoethylamino)-pyridin-2-ylmethyl]-4-oxopent-2-en-2-olate (PubChem CID 122408828) has the molecular formula C13H16N2O3-2 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[(2-oxidoethylamino)-pyridin-2-ylmethyl]-4-oxopent-2-en-2-olate.

Molecular Properties

Compound Name3-[(2-oxidoethylamino)-pyridin-2-ylmethyl]-4-oxopent-2-en-2-olate
PubChem CID122408828
Molecular FormulaC13H16N2O3-2
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-[(2-oxidoethylamino)-pyridin-2-ylmethyl]-4-oxopent-2-en-2-olate
SMILESCC(=O)C(=C(C)[O-])C(NCC[O-])c1ccccn1
InChIInChI=1S/C13H17N2O3/c1-9(17)12(10(2)18)13(15-7-8-16)11-5-3-4-6-14-11/h3-6,13,15,17H,7-8H2,1-2H3/q-1/p-1
InChIKeyLKYHELDGFSFILI-UHFFFAOYSA-M
XLogP-0.70
TPSA88.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(benzylamino)-2-pyridin-2-ylacetate
CID 101379126
(2R)-2-pyridin-2-ylpropanoate
CID 86306983
2-(methylamino)-2-pyridin-2-ylacetamide
CID 82111263
3-[[(1R)-1-pyridin-2-ylethyl]amino]propanoic acid
CID 81406743
N-[(1R)-1-pyridin-2-ylethyl]hydroxylamine
CID 51441798
lithium 2-pyridin-2-ylpropanoate
CID 175058549
3-(1-pyridin-2-ylethylamino)propan-1-ol
CID 2772086
methyl 3-[[(1R)-1-pyridin-2-ylethyl]amino]propanoate
CID 81407588
methyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
CID 81401680
4-(dimethylamino)-4-pyridin-2-ylbutan-2-one
CID 82125654
4-hydroxy-3-[(2-hydroxy-5-methylanilino)-pyridin-2-ylmethyl]pent-3-en-2-one
CID 122226378
calcium;3-acetylpentane-2,4-dione;hydride;2-pyridin-2-ylpyridine
CID 173092020

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxidoethylamino)-pyridin-2-ylmethyl]-4-oxopent-2-en-2-olate?
The IUPAC name of 3-[(2-oxidoethylamino)-pyridin-2-ylmethyl]-4-oxopent-2-en-2-olate (CID 122408828) is 3-[(2-oxidoethylamino)-pyridin-2-ylmethyl]-4-oxopent-2-en-2-olate.
What is the SMILES notation for 3-[(2-oxidoethylamino)-pyridin-2-ylmethyl]-4-oxopent-2-en-2-olate?
The canonical SMILES for 3-[(2-oxidoethylamino)-pyridin-2-ylmethyl]-4-oxopent-2-en-2-olate is CC(=O)C(=C(C)[O-])C(NCC[O-])c1ccccn1.
What is the InChIKey of 3-[(2-oxidoethylamino)-pyridin-2-ylmethyl]-4-oxopent-2-en-2-olate?
The InChIKey is LKYHELDGFSFILI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N2O3/c1-9(17)12(10(2)18)13(15-7-8-16)11-5-3-4-6-14-11/h3-6,13,15,17H,7-8H2,1-2H3/q-1/p-1.
What are the key properties of 3-[(2-oxidoethylamino)-pyridin-2-ylmethyl]-4-oxopent-2-en-2-olate?
3-[(2-oxidoethylamino)-pyridin-2-ylmethyl]-4-oxopent-2-en-2-olate has a molecular weight of 248.28 g/mol, XLogP of -0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxidoethylamino)-pyridin-2-ylmethyl]-4-oxopent-2-en-2-olate is sourced from PubChem (CID 122408828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).