2-cyano-N-(2-methyl-5-nitrophenyl)-3-pyridin-3-ylprop-2-enamide

C16H12N4O3 — CID 3424018

IUPAC2-cyano-N-(2-methyl-5-nitrophenyl)-3-pyridin-3-ylprop-2-enamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(C#N)=Cc1cccnc1
InChIInChI=1S/C16H12N4O3/c1-11-4-5-14(20(22)23)8-15(11)19-16(21)13(9-17)7-12-3-2-6-18-10-12/h2-8,10H,1H3,(H,19,21)
InChIKeyXYEQRAWDELHHJF-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.84
Rot. Bonds4

About 2-cyano-N-(2-methyl-5-nitrophenyl)-3-pyridin-3-ylprop-2-enamide

2-cyano-N-(2-methyl-5-nitrophenyl)-3-pyridin-3-ylprop-2-enamide (PubChem CID 3424018) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-cyano-N-(2-methyl-5-nitrophenyl)-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2-methyl-5-nitrophenyl)-3-pyridin-3-ylprop-2-enamide
PubChem CID3424018
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Name2-cyano-N-(2-methyl-5-nitrophenyl)-3-pyridin-3-ylprop-2-enamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(C#N)=Cc1cccnc1
InChIInChI=1S/C16H12N4O3/c1-11-4-5-14(20(22)23)8-15(11)19-16(21)13(9-17)7-12-3-2-6-18-10-12/h2-8,10H,1H3,(H,19,21)
InChIKeyXYEQRAWDELHHJF-UHFFFAOYSA-N
XLogP2.84
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.84
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

2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 4013378
(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 19175023
(Z)-2-cyano-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 19183466
2-cyano-3-(2,3-dimethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 5233621
(Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 20834786
2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3134887
(E)-2-cyano-N-naphthalen-1-yl-3-pyridin-3-ylprop-2-enamide
CID 2688662
(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126086052
4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 7333267
(Z)-2-cyano-N-propan-2-yl-3-pyridin-3-ylprop-2-enamide
CID 19183690
(E)-3-(3-bromophenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 1128283
N-(4-chlorophenyl)-2-cyano-3-pyridin-3-ylprop-2-enamide
CID 4654702

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-methyl-5-nitrophenyl)-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of 2-cyano-N-(2-methyl-5-nitrophenyl)-3-pyridin-3-ylprop-2-enamide (CID 3424018) is 2-cyano-N-(2-methyl-5-nitrophenyl)-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2-methyl-5-nitrophenyl)-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for 2-cyano-N-(2-methyl-5-nitrophenyl)-3-pyridin-3-ylprop-2-enamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C(C#N)=Cc1cccnc1.
What is the InChIKey of 2-cyano-N-(2-methyl-5-nitrophenyl)-3-pyridin-3-ylprop-2-enamide?
The InChIKey is XYEQRAWDELHHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3/c1-11-4-5-14(20(22)23)8-15(11)19-16(21)13(9-17)7-12-3-2-6-18-10-12/h2-8,10H,1H3,(H,19,21).
What are the key properties of 2-cyano-N-(2-methyl-5-nitrophenyl)-3-pyridin-3-ylprop-2-enamide?
2-cyano-N-(2-methyl-5-nitrophenyl)-3-pyridin-3-ylprop-2-enamide has a molecular weight of 308.30 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-methyl-5-nitrophenyl)-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 3424018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).