(E)-2-cyano-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C16H12N4O3 — CID 789431

IUPAC(E)-2-cyano-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESN#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NCc1cccnc1
InChIInChI=1S/C16H12N4O3/c17-9-14(7-12-3-1-5-15(8-12)20(22)23)16(21)19-11-13-4-2-6-18-10-13/h1-8,10H,11H2,(H,19,21)/b14-7+
InChIKeyQJCYWRWXVSCNQA-VGOFMYFVSA-N
MW308.30 g/mol
LogP2.21
Rot. Bonds5

About (E)-2-cyano-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-2-cyano-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 789431) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID789431
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Name(E)-2-cyano-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESN#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NCc1cccnc1
InChIInChI=1S/C16H12N4O3/c17-9-14(7-12-3-1-5-15(8-12)20(22)23)16(21)19-11-13-4-2-6-18-10-13/h1-8,10H,11H2,(H,19,21)/b14-7+
InChIKeyQJCYWRWXVSCNQA-VGOFMYFVSA-N
XLogP2.21
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Pyridinecarboxylic (3-nitrobenzylidene)hydrazide
CID 6870302
4-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 676069
4-Hydroxy-6-phenyl-2-(3-pyridinyl)-5-pyrimidinecarbonitrile
CID 135463837
5-Nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
CID 2906793
2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 2083450
N'-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)oxamide
CID 2890969
N-benzylisonicotinamide 1-oxide
CID 3827066
(Z)-3-(3-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 6011838
N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]pyridine-4-carboxamide
CID 6887948
(E)-2-cyano-N-(2-nitrophenyl)-3-pyridin-3-ylprop-2-enamide
CID 24818567
3-(4-nitrophenyl)-N-(3-pyridinylmethyl)acrylamide
CID 882421
3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 779593

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 789431) is (E)-2-cyano-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is N#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NCc1cccnc1.
What is the InChIKey of (E)-2-cyano-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is QJCYWRWXVSCNQA-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H12N4O3/c17-9-14(7-12-3-1-5-15(8-12)20(22)23)16(21)19-11-13-4-2-6-18-10-13/h1-8,10H,11H2,(H,19,21)/b14-7+.
What are the key properties of (E)-2-cyano-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 308.30 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 789431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).