ethane;(Z)-2-(1-nitroethenoxy)-N-phenylbut-2-enamide

C16H24N2O4 — CID 145293621

IUPACethane;(Z)-2-(1-nitroethenoxy)-N-phenylbut-2-enamide
SMILESC=C(O/C(=C\C)C(=O)Nc1ccccc1)[N+](=O)[O-].CC.CC
InChIInChI=1S/C12H12N2O4.2C2H6/c1-3-11(18-9(2)14(16)17)12(15)13-10-7-5-4-6-8-10;2*1-2/h3-8H,2H2,1H3,(H,13,15);2*1-2H3/b11-3-;;
InChIKeyRGGVBAFYOMNEFL-APRVNQMFSA-N
MW308.38 g/mol
LogP4.35
Rot. Bonds5

About ethane;(Z)-2-(1-nitroethenoxy)-N-phenylbut-2-enamide

ethane;(Z)-2-(1-nitroethenoxy)-N-phenylbut-2-enamide (PubChem CID 145293621) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethane;(Z)-2-(1-nitroethenoxy)-N-phenylbut-2-enamide.

Molecular Properties

Compound Nameethane;(Z)-2-(1-nitroethenoxy)-N-phenylbut-2-enamide
PubChem CID145293621
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Nameethane;(Z)-2-(1-nitroethenoxy)-N-phenylbut-2-enamide
SMILESC=C(O/C(=C\C)C(=O)Nc1ccccc1)[N+](=O)[O-].CC.CC
InChIInChI=1S/C12H12N2O4.2C2H6/c1-3-11(18-9(2)14(16)17)12(15)13-10-7-5-4-6-8-10;2*1-2/h3-8H,2H2,1H3,(H,13,15);2*1-2H3/b11-3-;;
InChIKeyRGGVBAFYOMNEFL-APRVNQMFSA-N
XLogP4.35
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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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Related Compounds

2-phenoxy-N-phenylbut-2-enamide
CID 70600024
2-anilino-N-phenylprop-2-enamide
CID 20522355
methylboronic acid;2-methyl-N-phenylprop-2-enamide
CID 159528809
N-[4-[4-(4-anilinoanilino)anilino]phenyl]-2-methylprop-2-enamide
CID 102428329
2-methyl-N-phenylprop-2-enamide;styrene
CID 70398128
4-methyl-2-methylidene-N-phenylpent-4-enamide
CID 53236011
2-cyclohexyl-N-phenylprop-2-enamide;ethane
CID 170964049
potassium 2-anilino-2-oxoacetate
CID 23690423
(E,2E)-3-amino-2-ethylidene-N-phenylpent-3-enamide;ethane;methane
CID 142888465
2-fluoro-2,2-dinitro-N-phenylacetamide
CID 150962851
4-anilino-3,4-dioxobutanoic acid
CID 67355795
N-[4-[N-acetyl-4-(N-acetylanilino)anilino]phenyl]-2-methylprop-2-enamide
CID 101072014

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-2-(1-nitroethenoxy)-N-phenylbut-2-enamide?
The IUPAC name of ethane;(Z)-2-(1-nitroethenoxy)-N-phenylbut-2-enamide (CID 145293621) is ethane;(Z)-2-(1-nitroethenoxy)-N-phenylbut-2-enamide.
What is the SMILES notation for ethane;(Z)-2-(1-nitroethenoxy)-N-phenylbut-2-enamide?
The canonical SMILES for ethane;(Z)-2-(1-nitroethenoxy)-N-phenylbut-2-enamide is C=C(O/C(=C\C)C(=O)Nc1ccccc1)[N+](=O)[O-].CC.CC.
What is the InChIKey of ethane;(Z)-2-(1-nitroethenoxy)-N-phenylbut-2-enamide?
The InChIKey is RGGVBAFYOMNEFL-APRVNQMFSA-N. The full InChI is InChI=1S/C12H12N2O4.2C2H6/c1-3-11(18-9(2)14(16)17)12(15)13-10-7-5-4-6-8-10;2*1-2/h3-8H,2H2,1H3,(H,13,15);2*1-2H3/b11-3-;;.
What are the key properties of ethane;(Z)-2-(1-nitroethenoxy)-N-phenylbut-2-enamide?
ethane;(Z)-2-(1-nitroethenoxy)-N-phenylbut-2-enamide has a molecular weight of 308.38 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-2-(1-nitroethenoxy)-N-phenylbut-2-enamide is sourced from PubChem (CID 145293621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).