methyl (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoate

C10H10N2O3 — CID 851922

IUPACmethyl (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1cccnc1
InChIInChI=1S/C10H10N2O3/c1-15-10(14)5-4-9(13)12-8-3-2-6-11-7-8/h2-7H,1H3,(H,12,13)/b5-4+
InChIKeyGYCYOOGVCZWCIV-SNAWJCMRSA-N
MW206.20 g/mol
LogP0.75
Rot. Bonds3

About methyl (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoate

methyl (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoate (PubChem CID 851922) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is methyl (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoate
PubChem CID851922
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Namemethyl (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nc1cccnc1
InChIInChI=1S/C10H10N2O3/c1-15-10(14)5-4-9(13)12-8-3-2-6-11-7-8/h2-7H,1H3,(H,12,13)/b5-4+
InChIKeyGYCYOOGVCZWCIV-SNAWJCMRSA-N
XLogP0.75
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.75
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

3-Acetamidopyridine
CID 79978
ethyl N-(pyridin-3-yl)carbamate
CID 235275
N-(2-chloropyridin-3-yl)-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
CID 3543650
N-phenyl-N'-pyridin-3-yloxamide
CID 1949535
Cyclopentyl pyridin-3-ylcarbamate
CID 694562
N-(pyridin-3-yl)prop-2-enamide
CID 43616243
N-(3-Pyridyl)succinamic acid
CID 697037
N-(2-chloropyridin-3-yl)-6-oxopyran-3-carboxamide
CID 946154
4-Oxo-4-(3-pyridylamino)but-2-enoic acid
CID 697042
2-[(E)-Hydroxyimino]-N-pyridin-3-yl-acetamide
CID 9563614
Acetamide, N-3-pyridinyl-, oxide
CID 123353
N-(4-methylpyridin-3-yl)acetamide
CID 20786326

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoate?
The IUPAC name of methyl (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoate (CID 851922) is methyl (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoate.
What is the SMILES notation for methyl (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoate?
The canonical SMILES for methyl (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoate is COC(=O)/C=C/C(=O)Nc1cccnc1.
What is the InChIKey of methyl (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoate?
The InChIKey is GYCYOOGVCZWCIV-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H10N2O3/c1-15-10(14)5-4-9(13)12-8-3-2-6-11-7-8/h2-7H,1H3,(H,12,13)/b5-4+.
What are the key properties of methyl (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoate?
methyl (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoate has a molecular weight of 206.20 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-oxo-4-(pyridin-3-ylamino)but-2-enoate is sourced from PubChem (CID 851922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).