[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-methyl-2-oxooxan-4-yl) carbonate

C21H23N3O9 — CID 59720271

IUPAC[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-methyl-2-oxooxan-4-yl) carbonate
SMILESCCN(CC)C(=O)/C(C#N)=C/c1cc(OC(=O)OC2(C)CCOC(=O)C2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O9/c1-4-23(5-2)19(27)14(12-22)8-13-9-15(24(29)30)18(26)16(10-13)32-20(28)33-21(3)6-7-31-17(25)11-21/h8-10,26H,4-7,11H2,1-3H3/b14-8+
InChIKeyCSAUGPPFXNPSBB-RIYZIHGNSA-N
MW461.43 g/mol
LogP2.69
Rot. Bonds7

About [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-methyl-2-oxooxan-4-yl) carbonate

[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-methyl-2-oxooxan-4-yl) carbonate (PubChem CID 59720271) has the molecular formula C21H23N3O9 and a molecular weight of 461.43 g/mol. Its IUPAC name is [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-methyl-2-oxooxan-4-yl) carbonate.

Molecular Properties

Compound Name[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-methyl-2-oxooxan-4-yl) carbonate
PubChem CID59720271
Molecular FormulaC21H23N3O9
Molecular Weight461.43 g/mol
Exact Mass461.14
IUPAC Name[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-methyl-2-oxooxan-4-yl) carbonate
SMILESCCN(CC)C(=O)/C(C#N)=C/c1cc(OC(=O)OC2(C)CCOC(=O)C2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O9/c1-4-23(5-2)19(27)14(12-22)8-13-9-15(24(29)30)18(26)16(10-13)32-20(28)33-21(3)6-7-31-17(25)11-21/h8-10,26H,4-7,11H2,1-3H3/b14-8+
InChIKeyCSAUGPPFXNPSBB-RIYZIHGNSA-N
XLogP2.69
TPSA169.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid
CID 69248923
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate
CID 91131695
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] 2-methylpentyl carbonate
CID 69406112
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hexan-3-yl carbonate
CID 69404961
ethyl 3-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanoate
CID 25008543
[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (2,5-dimethylcyclohexyl) carbonate
CID 25008883
[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
dimethyl 2-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanedioate
CID 59720284
[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
octyl 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybenzoate
CID 69249538

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-methyl-2-oxooxan-4-yl) carbonate?
The IUPAC name of [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-methyl-2-oxooxan-4-yl) carbonate (CID 59720271) is [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-methyl-2-oxooxan-4-yl) carbonate.
What is the SMILES notation for [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-methyl-2-oxooxan-4-yl) carbonate?
The canonical SMILES for [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-methyl-2-oxooxan-4-yl) carbonate is CCN(CC)C(=O)/C(C#N)=C/c1cc(OC(=O)OC2(C)CCOC(=O)C2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-methyl-2-oxooxan-4-yl) carbonate?
The InChIKey is CSAUGPPFXNPSBB-RIYZIHGNSA-N. The full InChI is InChI=1S/C21H23N3O9/c1-4-23(5-2)19(27)14(12-22)8-13-9-15(24(29)30)18(26)16(10-13)32-20(28)33-21(3)6-7-31-17(25)11-21/h8-10,26H,4-7,11H2,1-3H3/b14-8+.
What are the key properties of [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-methyl-2-oxooxan-4-yl) carbonate?
[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-methyl-2-oxooxan-4-yl) carbonate has a molecular weight of 461.43 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-methyl-2-oxooxan-4-yl) carbonate is sourced from PubChem (CID 59720271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).