(E)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide

C11H12N2O3 — CID 890046

IUPAC(E)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide
SMILESCCNC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3/c1-2-12-11(14)8-7-9-5-3-4-6-10(9)13(15)16/h3-8H,2H2,1H3,(H,12,14)/b8-7+
InChIKeyTVFKFBINTQCOBU-BQYQJAHWSA-N
MW220.23 g/mol
LogP1.74
Rot. Bonds4

About (E)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide

(E)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 890046) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (E)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide
PubChem CID890046
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(E)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide
SMILESCCNC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3/c1-2-12-11(14)8-7-9-5-3-4-6-10(9)13(15)16/h3-8H,2H2,1H3,(H,12,14)/b8-7+
InChIKeyTVFKFBINTQCOBU-BQYQJAHWSA-N
XLogP1.74
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide (CID 890046) is (E)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide is CCNC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is TVFKFBINTQCOBU-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-2-12-11(14)8-7-9-5-3-4-6-10(9)13(15)16/h3-8H,2H2,1H3,(H,12,14)/b8-7+.
What are the key properties of (E)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 220.23 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 890046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).