(4-amino-3-cyano-2-oxopent-3-enyl) pyridine-4-carboxylate

C12H11N3O3 — CID 2999729

IUPAC(4-amino-3-cyano-2-oxopent-3-enyl) pyridine-4-carboxylate
SMILESCC(N)=C(C#N)C(=O)COC(=O)c1ccncc1
InChIInChI=1S/C12H11N3O3/c1-8(14)10(6-13)11(16)7-18-12(17)9-2-4-15-5-3-9/h2-5H,7,14H2,1H3
InChIKeyRAMKIUHDAKHLOZ-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.56
Rot. Bonds4

About (4-amino-3-cyano-2-oxopent-3-enyl) pyridine-4-carboxylate

(4-amino-3-cyano-2-oxopent-3-enyl) pyridine-4-carboxylate (PubChem CID 2999729) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is (4-amino-3-cyano-2-oxopent-3-enyl) pyridine-4-carboxylate.

Molecular Properties

Compound Name(4-amino-3-cyano-2-oxopent-3-enyl) pyridine-4-carboxylate
PubChem CID2999729
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name(4-amino-3-cyano-2-oxopent-3-enyl) pyridine-4-carboxylate
SMILESCC(N)=C(C#N)C(=O)COC(=O)c1ccncc1
InChIInChI=1S/C12H11N3O3/c1-8(14)10(6-13)11(16)7-18-12(17)9-2-4-15-5-3-9/h2-5H,7,14H2,1H3
InChIKeyRAMKIUHDAKHLOZ-UHFFFAOYSA-N
XLogP0.56
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 6051702
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 1-methylpyrrole-2-carboxylate
CID 6223637
(4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 5007598
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methylbenzoyl)benzoate
CID 6533680
(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3H-phthalazine-1-carboxylate
CID 136579625
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 98408633
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate
CID 98591714
(4-amino-3-cyano-2-oxopent-3-enyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 3623942
(4-amino-3-cyano-2-oxopent-3-enyl) 2-(4-phenylphenyl)acetate
CID 5022752
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methoxyphenyl)acetate
CID 6511678
(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3430058
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
CID 98407824

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) pyridine-4-carboxylate?
The IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) pyridine-4-carboxylate (CID 2999729) is (4-amino-3-cyano-2-oxopent-3-enyl) pyridine-4-carboxylate.
What is the SMILES notation for (4-amino-3-cyano-2-oxopent-3-enyl) pyridine-4-carboxylate?
The canonical SMILES for (4-amino-3-cyano-2-oxopent-3-enyl) pyridine-4-carboxylate is CC(N)=C(C#N)C(=O)COC(=O)c1ccncc1.
What is the InChIKey of (4-amino-3-cyano-2-oxopent-3-enyl) pyridine-4-carboxylate?
The InChIKey is RAMKIUHDAKHLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-8(14)10(6-13)11(16)7-18-12(17)9-2-4-15-5-3-9/h2-5H,7,14H2,1H3.
What are the key properties of (4-amino-3-cyano-2-oxopent-3-enyl) pyridine-4-carboxylate?
(4-amino-3-cyano-2-oxopent-3-enyl) pyridine-4-carboxylate has a molecular weight of 245.24 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-cyano-2-oxopent-3-enyl) pyridine-4-carboxylate is sourced from PubChem (CID 2999729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).