trisodium;[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitro-2-oxidophenyl] phosphate

C14H13N3Na3O8P — CID 10456442

IUPACtrisodium;[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitro-2-oxidophenyl] phosphate
SMILESCCN(CC)C(=O)/C(C#N)=C/c1cc(OP(=O)([O-])[O-])c([O-])c([N+](=O)[O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C14H16N3O8P.3Na/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,(H2,22,23,24);;;/q;3*+1/p-3/b10-5+;;;
InChIKeyOQEDDFCXMJAGNQ-RWWJYAHQSA-K
MW451.22 g/mol
LogP-9.34
Rot. Bonds7

About trisodium;[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitro-2-oxidophenyl] phosphate

trisodium;[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitro-2-oxidophenyl] phosphate (PubChem CID 10456442) has the molecular formula C14H13N3Na3O8P and a molecular weight of 451.22 g/mol. Its IUPAC name is trisodium;[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitro-2-oxidophenyl] phosphate.

Molecular Properties

Compound Nametrisodium;[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitro-2-oxidophenyl] phosphate
PubChem CID10456442
Molecular FormulaC14H13N3Na3O8P
Molecular Weight451.22 g/mol
Exact Mass451.01
IUPAC Nametrisodium;[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitro-2-oxidophenyl] phosphate
SMILESCCN(CC)C(=O)/C(C#N)=C/c1cc(OP(=O)([O-])[O-])c([O-])c([N+](=O)[O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C14H16N3O8P.3Na/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,(H2,22,23,24);;;/q;3*+1/p-3/b10-5+;;;
InChIKeyOQEDDFCXMJAGNQ-RWWJYAHQSA-K
XLogP-9.34
TPSA182.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.22
LogP ≤ 5-9.34
H-Bond Donors ≤ 50
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
CID 4659568
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate
CID 171370562
[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
4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenolate;(Z)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;molecular iodine;triiodide
CID 160570672
2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid
CID 69248923
[2-benzoyloxy-5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitrophenyl] benzoate
CID 11827362
[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(2,2-dimethylpropoxycarbonyloxy)-6-nitrophenyl] 2,2-dimethylpropyl carbonate
CID 59720241
[4-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-(4-methoxyphenoxy)carbonyloxy-6-nitrophenyl] (4-methoxyphenyl) carbonate
CID 69249029
[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
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 trisodium;[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitro-2-oxidophenyl] phosphate?
The IUPAC name of trisodium;[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitro-2-oxidophenyl] phosphate (CID 10456442) is trisodium;[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitro-2-oxidophenyl] phosphate.
What is the SMILES notation for trisodium;[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitro-2-oxidophenyl] phosphate?
The canonical SMILES for trisodium;[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitro-2-oxidophenyl] phosphate is CCN(CC)C(=O)/C(C#N)=C/c1cc(OP(=O)([O-])[O-])c([O-])c([N+](=O)[O-])c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitro-2-oxidophenyl] phosphate?
The InChIKey is OQEDDFCXMJAGNQ-RWWJYAHQSA-K. The full InChI is InChI=1S/C14H16N3O8P.3Na/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,(H2,22,23,24);;;/q;3*+1/p-3/b10-5+;;;.
What are the key properties of trisodium;[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitro-2-oxidophenyl] phosphate?
trisodium;[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitro-2-oxidophenyl] phosphate has a molecular weight of 451.22 g/mol, XLogP of -9.34, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-3-nitro-2-oxidophenyl] phosphate is sourced from PubChem (CID 10456442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).