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

C14H16N2O4 — CID 2897545

IUPAC3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([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)
InChIKeyQSRBFRAQLAMYPZ-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.90
Rot. Bonds5

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

3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 2897545) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID2897545
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([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)
InChIKeyQSRBFRAQLAMYPZ-UHFFFAOYSA-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 3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of 3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 2897545) is 3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])cc1)NCC1CCCO1.
What is the InChIKey of 3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is QSRBFRAQLAMYPZ-UHFFFAOYSA-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).
What are the key properties of 3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
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 3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 2897545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).