4-oxo-4-(pyridin-2-ylamino)but-2-enoate

C9H7N2O3- — CID 4624953

IUPAC4-oxo-4-(pyridin-2-ylamino)but-2-enoate
SMILESO=C([O-])C=CC(=O)Nc1ccccn1
InChIInChI=1S/C9H8N2O3/c12-8(4-5-9(13)14)11-7-3-1-2-6-10-7/h1-6H,(H,13,14)(H,10,11,12)/p-1
InChIKeyGQYYIMWMAHTMMR-UHFFFAOYSA-M
MW191.17 g/mol
LogP-0.67
Rot. Bonds3

About 4-oxo-4-(pyridin-2-ylamino)but-2-enoate

4-oxo-4-(pyridin-2-ylamino)but-2-enoate (PubChem CID 4624953) has the molecular formula C9H7N2O3- and a molecular weight of 191.17 g/mol. Its IUPAC name is 4-oxo-4-(pyridin-2-ylamino)but-2-enoate.

Molecular Properties

Compound Name4-oxo-4-(pyridin-2-ylamino)but-2-enoate
PubChem CID4624953
Molecular FormulaC9H7N2O3-
Molecular Weight191.17 g/mol
Exact Mass191.05
IUPAC Name4-oxo-4-(pyridin-2-ylamino)but-2-enoate
SMILESO=C([O-])C=CC(=O)Nc1ccccn1
InChIInChI=1S/C9H8N2O3/c12-8(4-5-9(13)14)11-7-3-1-2-6-10-7/h1-6H,(H,13,14)(H,10,11,12)/p-1
InChIKeyGQYYIMWMAHTMMR-UHFFFAOYSA-M
XLogP-0.67
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.17
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-hydroxy-N-pyridin-2-yl-3-(pyridin-2-ylamino)prop-2-enamide
CID 134096374
(E)-3-(4-aminophenyl)-N-pyridin-2-ylprop-2-enamide
CID 115342586
3-(3-chlorophenyl)-N-pyridin-2-ylprop-2-enamide
CID 4677727
N,N'-dipyridin-2-ylbutanediamide
CID 3684644
dioxidanium;bis((Z)-but-2-enedioate);nickel;tetrakis(2-pyridin-2-ylpyridine);tridecahydrate
CID 139075709
1-hydroxy-3-pyridin-2-ylurea
CID 20612761
(E)-3-(2-ethoxypyrimidin-5-yl)-N-pyridin-2-ylprop-2-enamide
CID 110488977
copper;oxalate;N-pyridin-2-ylpyridin-2-amine;dihydrate
CID 139059840
4-[[5-(3-carboxylatoprop-2-enoylamino)naphthalen-1-yl]amino]-4-oxobut-2-enoate
CID 4092400
pyridine;N-pyridin-2-ylacetamide
CID 67298573
(E)-2-formyl-N,3-dipyridin-2-ylprop-2-enamide
CID 173270130
2-formyl-N,3-dipyridin-2-ylprop-2-enamide
CID 54041980

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(pyridin-2-ylamino)but-2-enoate?
The IUPAC name of 4-oxo-4-(pyridin-2-ylamino)but-2-enoate (CID 4624953) is 4-oxo-4-(pyridin-2-ylamino)but-2-enoate.
What is the SMILES notation for 4-oxo-4-(pyridin-2-ylamino)but-2-enoate?
The canonical SMILES for 4-oxo-4-(pyridin-2-ylamino)but-2-enoate is O=C([O-])C=CC(=O)Nc1ccccn1.
What is the InChIKey of 4-oxo-4-(pyridin-2-ylamino)but-2-enoate?
The InChIKey is GQYYIMWMAHTMMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8N2O3/c12-8(4-5-9(13)14)11-7-3-1-2-6-10-7/h1-6H,(H,13,14)(H,10,11,12)/p-1.
What are the key properties of 4-oxo-4-(pyridin-2-ylamino)but-2-enoate?
4-oxo-4-(pyridin-2-ylamino)but-2-enoate has a molecular weight of 191.17 g/mol, XLogP of -0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(pyridin-2-ylamino)but-2-enoate is sourced from PubChem (CID 4624953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).