(E)-3-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

C15H13N3O3 — CID 1238114

IUPAC(E)-3-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccccn1
InChIInChI=1S/C15H13N3O3/c19-15(17-11-13-3-1-2-10-16-13)9-6-12-4-7-14(8-5-12)18(20)21/h1-10H,11H2,(H,17,19)/b9-6+
InChIKeyXNLPFNCVGWZZLP-RMKNXTFCSA-N
MW283.29 g/mol
LogP2.32
Rot. Bonds5

About (E)-3-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

(E)-3-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 1238114) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID1238114
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name(E)-3-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccccn1
InChIInChI=1S/C15H13N3O3/c19-15(17-11-13-3-1-2-10-16-13)9-6-12-4-7-14(8-5-12)18(20)21/h1-10H,11H2,(H,17,19)/b9-6+
InChIKeyXNLPFNCVGWZZLP-RMKNXTFCSA-N
XLogP2.32
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-3-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 1238114) is (E)-3-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1ccccn1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is XNLPFNCVGWZZLP-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H13N3O3/c19-15(17-11-13-3-1-2-10-16-13)9-6-12-4-7-14(8-5-12)18(20)21/h1-10H,11H2,(H,17,19)/b9-6+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 283.29 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 1238114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).