4-[(E,4R)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]-N-methylbenzamide

C18H15N3O2 — CID 94217607

IUPAC4-[(E,4R)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)[C@@H](C#N)c2ccccn2)cc1
InChIInChI=1S/C18H15N3O2/c1-20-18(23)14-8-5-13(6-9-14)7-10-17(22)15(12-19)16-4-2-3-11-21-16/h2-11,15H,1H3,(H,20,23)/b10-7+/t15-/m0/s1
InChIKeyNQNYDJPDAZSDFP-VSGCLNPGSA-N
MW305.34 g/mol
LogP2.33
Rot. Bonds5

About 4-[(E,4R)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]-N-methylbenzamide

4-[(E,4R)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]-N-methylbenzamide (PubChem CID 94217607) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 4-[(E,4R)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E,4R)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]-N-methylbenzamide
PubChem CID94217607
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name4-[(E,4R)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)[C@@H](C#N)c2ccccn2)cc1
InChIInChI=1S/C18H15N3O2/c1-20-18(23)14-8-5-13(6-9-14)7-10-17(22)15(12-19)16-4-2-3-11-21-16/h2-11,15H,1H3,(H,20,23)/b10-7+/t15-/m0/s1
InChIKeyNQNYDJPDAZSDFP-VSGCLNPGSA-N
XLogP2.33
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.33
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

4-[(E)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]benzonitrile
CID 51086334
(Z,2S)-5-[4-(difluoromethoxy)phenyl]-3-oxo-2-pyridin-2-ylpent-4-enenitrile
CID 94217559
(E,2R)-5-(5-methylfuran-2-yl)-3-oxo-2-pyridin-2-ylpent-4-enenitrile
CID 94189734
N-methyl-4-[(E)-3-oxo-3-[2-(pyridine-2-carbonyl)hydrazinyl]prop-1-enyl]benzamide
CID 46556732
methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate
CID 3528141
3-naphthalen-2-yl-3-oxo-2-pyridin-2-ylpropanenitrile
CID 78908818
(2R)-N-tert-butyl-2-cyano-2-pyridin-2-ylacetamide
CID 97253743
1-[4-(2-cyano-2-pyridin-2-ylacetyl)phenyl]-3-propan-2-ylurea
CID 167989528
4-[(E)-2-bromoethenyl]-N-methylbenzamide
CID 165471194
N-methyl-4-[(E)-3-oxo-3-(1,3-thiazol-2-ylamino)prop-1-enyl]benzamide
CID 134062092
3-(2,3-difluorophenyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 80521115
3-oxo-2-pyridin-2-yl-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 47179848

Frequently Asked Questions

What is the IUPAC name of 4-[(E,4R)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E,4R)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]-N-methylbenzamide (CID 94217607) is 4-[(E,4R)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E,4R)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E,4R)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)[C@@H](C#N)c2ccccn2)cc1.
What is the InChIKey of 4-[(E,4R)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]-N-methylbenzamide?
The InChIKey is NQNYDJPDAZSDFP-VSGCLNPGSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-20-18(23)14-8-5-13(6-9-14)7-10-17(22)15(12-19)16-4-2-3-11-21-16/h2-11,15H,1H3,(H,20,23)/b10-7+/t15-/m0/s1.
What are the key properties of 4-[(E,4R)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]-N-methylbenzamide?
4-[(E,4R)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]-N-methylbenzamide has a molecular weight of 305.34 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,4R)-4-cyano-3-oxo-4-pyridin-2-ylbut-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 94217607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).