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

C14H16N2O4 — CID 5350457

IUPAC(E)-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC1CCCO1
InChIInChI=1S/C14H16N2O4/c17-14(15-10-13-2-1-9-20-13)8-5-11-3-6-12(7-4-11)16(18)19/h3-8,13H,1-2,9-10H2,(H,15,17)/b8-5+
InChIKeyQSRBFRAQLAMYPZ-VMPITWQZSA-N
MW276.29 g/mol
LogP1.90
Rot. Bonds5

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

(E)-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 5350457) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID5350457
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(E)-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC1CCCO1
InChIInChI=1S/C14H16N2O4/c17-14(15-10-13-2-1-9-20-13)8-5-11-3-6-12(7-4-11)16(18)19/h3-8,13H,1-2,9-10H2,(H,15,17)/b8-5+
InChIKeyQSRBFRAQLAMYPZ-VMPITWQZSA-N
XLogP1.90
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.90
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-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 5350457) is (E)-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC1CCCO1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is QSRBFRAQLAMYPZ-VMPITWQZSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-14(15-10-13-2-1-9-20-13)8-5-11-3-6-12(7-4-11)16(18)19/h3-8,13H,1-2,9-10H2,(H,15,17)/b8-5+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 276.29 g/mol, XLogP of 1.90, 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-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 5350457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).