(E)-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide

C12H14N2O4 — CID 2271323

IUPAC(E)-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCOCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O4/c1-18-9-8-13-12(15)7-4-10-2-5-11(6-3-10)14(16)17/h2-7H,8-9H2,1H3,(H,13,15)/b7-4+
InChIKeyVOOHTMIKAOMIHQ-QPJJXVBHSA-N
MW250.25 g/mol
LogP1.37
Rot. Bonds6

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

(E)-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 2271323) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (E)-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID2271323
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(E)-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCOCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O4/c1-18-9-8-13-12(15)7-4-10-2-5-11(6-3-10)14(16)17/h2-7H,8-9H2,1H3,(H,13,15)/b7-4+
InChIKeyVOOHTMIKAOMIHQ-QPJJXVBHSA-N
XLogP1.37
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide (CID 2271323) is (E)-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide is COCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is VOOHTMIKAOMIHQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-18-9-8-13-12(15)7-4-10-2-5-11(6-3-10)14(16)17/h2-7H,8-9H2,1H3,(H,13,15)/b7-4+.
What are the key properties of (E)-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 250.25 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2271323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).