[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate

C14H15N3O8S — CID 171370562

IUPAC[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate
SMILESCCN(CC)C(=O)C(C#N)=Cc1cc(OS(=O)(=O)O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O8S/c1-3-16(4-2)14(19)10(8-15)5-9-6-11(17(20)21)13(18)12(7-9)25-26(22,23)24/h5-7,18H,3-4H2,1-2H3,(H,22,23,24)
InChIKeyICZFYESLPUXBQL-UHFFFAOYSA-N
MW385.35 g/mol
LogP1.26
Rot. Bonds7

About [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate

[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate (PubChem CID 171370562) has the molecular formula C14H15N3O8S and a molecular weight of 385.35 g/mol. Its IUPAC name is [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate.

Molecular Properties

Compound Name[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate
PubChem CID171370562
Molecular FormulaC14H15N3O8S
Molecular Weight385.35 g/mol
Exact Mass385.06
IUPAC Name[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate
SMILESCCN(CC)C(=O)C(C#N)=Cc1cc(OS(=O)(=O)O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O8S/c1-3-16(4-2)14(19)10(8-15)5-9-6-11(17(20)21)13(18)12(7-9)25-26(22,23)24/h5-7,18H,3-4H2,1-2H3,(H,22,23,24)
InChIKeyICZFYESLPUXBQL-UHFFFAOYSA-N
XLogP1.26
TPSA171.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate?
The IUPAC name of [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate (CID 171370562) is [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate.
What is the SMILES notation for [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate?
The canonical SMILES for [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate is CCN(CC)C(=O)C(C#N)=Cc1cc(OS(=O)(=O)O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate?
The InChIKey is ICZFYESLPUXBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O8S/c1-3-16(4-2)14(19)10(8-15)5-9-6-11(17(20)21)13(18)12(7-9)25-26(22,23)24/h5-7,18H,3-4H2,1-2H3,(H,22,23,24).
What are the key properties of [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate?
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate has a molecular weight of 385.35 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate is sourced from PubChem (CID 171370562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).