2-cyano-3-(3-ethoxy-4-hydroxy-2-nitrophenyl)-N,N-diethylprop-2-enamide

C16H19N3O5 — CID 69134344

IUPAC2-cyano-3-(3-ethoxy-4-hydroxy-2-nitrophenyl)-N,N-diethylprop-2-enamide
SMILESCCOc1c(O)ccc(C=C(C#N)C(=O)N(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O5/c1-4-18(5-2)16(21)12(10-17)9-11-7-8-13(20)15(24-6-3)14(11)19(22)23/h7-9,20H,4-6H2,1-3H3
InChIKeyOAQXIGFJXBCNAT-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.47
Rot. Bonds7

About 2-cyano-3-(3-ethoxy-4-hydroxy-2-nitrophenyl)-N,N-diethylprop-2-enamide

2-cyano-3-(3-ethoxy-4-hydroxy-2-nitrophenyl)-N,N-diethylprop-2-enamide (PubChem CID 69134344) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-cyano-3-(3-ethoxy-4-hydroxy-2-nitrophenyl)-N,N-diethylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3-ethoxy-4-hydroxy-2-nitrophenyl)-N,N-diethylprop-2-enamide
PubChem CID69134344
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name2-cyano-3-(3-ethoxy-4-hydroxy-2-nitrophenyl)-N,N-diethylprop-2-enamide
SMILESCCOc1c(O)ccc(C=C(C#N)C(=O)N(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O5/c1-4-18(5-2)16(21)12(10-17)9-11-7-8-13(20)15(24-6-3)14(11)19(22)23/h7-9,20H,4-6H2,1-3H3
InChIKeyOAQXIGFJXBCNAT-UHFFFAOYSA-N
XLogP2.47
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 2-cyano-3-(3-ethoxy-4-hydroxy-2-nitrophenyl)-N,N-diethylprop-2-enamide?
The IUPAC name of 2-cyano-3-(3-ethoxy-4-hydroxy-2-nitrophenyl)-N,N-diethylprop-2-enamide (CID 69134344) is 2-cyano-3-(3-ethoxy-4-hydroxy-2-nitrophenyl)-N,N-diethylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3-ethoxy-4-hydroxy-2-nitrophenyl)-N,N-diethylprop-2-enamide?
The canonical SMILES for 2-cyano-3-(3-ethoxy-4-hydroxy-2-nitrophenyl)-N,N-diethylprop-2-enamide is CCOc1c(O)ccc(C=C(C#N)C(=O)N(CC)CC)c1[N+](=O)[O-].
What is the InChIKey of 2-cyano-3-(3-ethoxy-4-hydroxy-2-nitrophenyl)-N,N-diethylprop-2-enamide?
The InChIKey is OAQXIGFJXBCNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-4-18(5-2)16(21)12(10-17)9-11-7-8-13(20)15(24-6-3)14(11)19(22)23/h7-9,20H,4-6H2,1-3H3.
What are the key properties of 2-cyano-3-(3-ethoxy-4-hydroxy-2-nitrophenyl)-N,N-diethylprop-2-enamide?
2-cyano-3-(3-ethoxy-4-hydroxy-2-nitrophenyl)-N,N-diethylprop-2-enamide has a molecular weight of 333.34 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3-ethoxy-4-hydroxy-2-nitrophenyl)-N,N-diethylprop-2-enamide is sourced from PubChem (CID 69134344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).