[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate

C21H21N3O9 — CID 91131695

IUPAC[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate
SMILESCCN(CC)C(=O)C(C#N)=Cc1cc(OC(=O)Oc2c(C)oc(C)c2O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O9/c1-5-23(6-2)20(27)14(10-22)7-13-8-15(24(29)30)18(26)16(9-13)32-21(28)33-19-12(4)31-11(3)17(19)25/h7-9,25-26H,5-6H2,1-4H3
InChIKeySRLBBOFSRLSSLY-UHFFFAOYSA-N
MW459.41 g/mol
LogP3.57
Rot. Bonds7

About [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate

[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate (PubChem CID 91131695) has the molecular formula C21H21N3O9 and a molecular weight of 459.41 g/mol. Its IUPAC name is [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate.

Molecular Properties

Compound Name[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate
PubChem CID91131695
Molecular FormulaC21H21N3O9
Molecular Weight459.41 g/mol
Exact Mass459.13
IUPAC Name[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate
SMILESCCN(CC)C(=O)C(C#N)=Cc1cc(OC(=O)Oc2c(C)oc(C)c2O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O9/c1-5-23(6-2)20(27)14(10-22)7-13-8-15(24(29)30)18(26)16(9-13)32-21(28)33-19-12(4)31-11(3)17(19)25/h7-9,25-26H,5-6H2,1-4H3
InChIKeySRLBBOFSRLSSLY-UHFFFAOYSA-N
XLogP3.57
TPSA176.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 53.57
H-Bond Donors ≤ 52
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
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] 2-methylpentyl carbonate
CID 69406112
[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-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate
CID 171370562
[4-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenoxy)carbonyloxy-6-nitrophenyl] (4-methoxyphenyl) carbonate
CID 69249029
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
CID 4659568
[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-nitro-6-prop-1-en-2-yloxycarbonyloxyphenyl] prop-1-en-2-yl carbonate
CID 59720280
dimethyl 2-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanedioate
CID 59720284
[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(2,2-dimethylpropoxycarbonyloxy)-6-nitrophenyl] 2,2-dimethylpropyl carbonate
CID 59720241

Frequently Asked Questions

What is the IUPAC name of [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate?
The IUPAC name of [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate (CID 91131695) is [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate.
What is the SMILES notation for [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate?
The canonical SMILES for [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate is CCN(CC)C(=O)C(C#N)=Cc1cc(OC(=O)Oc2c(C)oc(C)c2O)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] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate?
The InChIKey is SRLBBOFSRLSSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O9/c1-5-23(6-2)20(27)14(10-22)7-13-8-15(24(29)30)18(26)16(9-13)32-21(28)33-19-12(4)31-11(3)17(19)25/h7-9,25-26H,5-6H2,1-4H3.
What are the key properties of [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate?
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate has a molecular weight of 459.41 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate is sourced from PubChem (CID 91131695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).