2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid

C17H17N3O9 — CID 69248923

IUPAC2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid
SMILESCCN(CC)C(=O)C(C#N)=Cc1cc(OC(=O)OCC(=O)O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O9/c1-3-19(4-2)16(24)11(8-18)5-10-6-12(20(26)27)15(23)13(7-10)29-17(25)28-9-14(21)22/h5-7,23H,3-4,9H2,1-2H3,(H,21,22)
InChIKeyHNRLBDQVWNUAMC-UHFFFAOYSA-N
MW407.34 g/mol
LogP1.68
Rot. Bonds8

About 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid

2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid (PubChem CID 69248923) has the molecular formula C17H17N3O9 and a molecular weight of 407.34 g/mol. Its IUPAC name is 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid.

Molecular Properties

Compound Name2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid
PubChem CID69248923
Molecular FormulaC17H17N3O9
Molecular Weight407.34 g/mol
Exact Mass407.10
IUPAC Name2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid
SMILESCCN(CC)C(=O)C(C#N)=Cc1cc(OC(=O)OCC(=O)O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O9/c1-3-19(4-2)16(24)11(8-18)5-10-6-12(20(26)27)15(23)13(7-10)29-17(25)28-9-14(21)22/h5-7,23H,3-4,9H2,1-2H3,(H,21,22)
InChIKeyHNRLBDQVWNUAMC-UHFFFAOYSA-N
XLogP1.68
TPSA180.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] 2-methylpentyl carbonate
CID 69406112
ethyl 3-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanoate
CID 25008543
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hexan-3-yl carbonate
CID 69404961
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate
CID 91131695
dimethyl 2-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanedioate
CID 59720284
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate
CID 171370562
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
CID 4659568
[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (2,5-dimethylcyclohexyl) carbonate
CID 25008883
[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-methyl-2-oxooxan-4-yl) carbonate
CID 59720271
[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] [phenyl(propylsulfanyl)methyl] carbonate
CID 143593409
[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(2,2-dimethylpropoxycarbonyloxy)-6-nitrophenyl] 2,2-dimethylpropyl carbonate
CID 59720241
benzyl [4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-phenylmethoxycarbonyloxyphenyl] carbonate
CID 25009051

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid?
The IUPAC name of 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid (CID 69248923) is 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid.
What is the SMILES notation for 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid?
The canonical SMILES for 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid is CCN(CC)C(=O)C(C#N)=Cc1cc(OC(=O)OCC(=O)O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid?
The InChIKey is HNRLBDQVWNUAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O9/c1-3-19(4-2)16(24)11(8-18)5-10-6-12(20(26)27)15(23)13(7-10)29-17(25)28-9-14(21)22/h5-7,23H,3-4,9H2,1-2H3,(H,21,22).
What are the key properties of 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid?
2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid has a molecular weight of 407.34 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid is sourced from PubChem (CID 69248923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).