(E)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]-N-pyridin-2-ylprop-2-enamide

C16H13N5O3 — CID 6311448

IUPAC(E)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]-N-pyridin-2-ylprop-2-enamide
SMILESCNc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N5O3/c1-18-13-6-5-11(9-14(13)21(23)24)8-12(10-17)16(22)20-15-4-2-3-7-19-15/h2-9,18H,1H3,(H,19,20,22)/b12-8+
InChIKeyFPUQPGSEJRDRMP-XYOKQWHBSA-N
MW323.31 g/mol
LogP2.58
Rot. Bonds5

About (E)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]-N-pyridin-2-ylprop-2-enamide

(E)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]-N-pyridin-2-ylprop-2-enamide (PubChem CID 6311448) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]-N-pyridin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]-N-pyridin-2-ylprop-2-enamide
PubChem CID6311448
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name(E)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]-N-pyridin-2-ylprop-2-enamide
SMILESCNc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N5O3/c1-18-13-6-5-11(9-14(13)21(23)24)8-12(10-17)16(22)20-15-4-2-3-7-19-15/h2-9,18H,1H3,(H,19,20,22)/b12-8+
InChIKeyFPUQPGSEJRDRMP-XYOKQWHBSA-N
XLogP2.58
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.58
H-Bond Donors ≤ 52
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]-N-pyridin-2-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]-N-pyridin-2-ylprop-2-enamide (CID 6311448) is (E)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]-N-pyridin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]-N-pyridin-2-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]-N-pyridin-2-ylprop-2-enamide is CNc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]-N-pyridin-2-ylprop-2-enamide?
The InChIKey is FPUQPGSEJRDRMP-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H13N5O3/c1-18-13-6-5-11(9-14(13)21(23)24)8-12(10-17)16(22)20-15-4-2-3-7-19-15/h2-9,18H,1H3,(H,19,20,22)/b12-8+.
What are the key properties of (E)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]-N-pyridin-2-ylprop-2-enamide?
(E)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]-N-pyridin-2-ylprop-2-enamide has a molecular weight of 323.31 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(methylamino)-3-nitrophenyl]-N-pyridin-2-ylprop-2-enamide is sourced from PubChem (CID 6311448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).