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

C42H44I5N9O15-2 — CID 160570672

IUPAC4-[(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
SMILESCCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1.CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c([O-])c([N+](=O)[O-])c1.CCN(CC)C(=O)/C(C#N)=C\c1cc(O)c(O)c([N+](=O)[O-])c1.II.I[I-]I
InChIInChI=1S/3C14H15N3O5.I3.I2/c3*1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9;1-3-2;1-2/h3*5-7,18-19H,3-4H2,1-2H3;;/q;;;-1;/p-1/b2*10-5+;10-5-;;
InChIKeyROPZFQKLJTZXEB-WUQCTCMQSA-M
MW1549.38 g/mol
LogP5.26
Rot. Bonds15

About 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

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 (PubChem CID 160570672) has the molecular formula C42H44I5N9O15-2 and a molecular weight of 1549.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID160570672
Molecular FormulaC42H44I5N9O15-2
Molecular Weight1549.38 g/mol
Exact Mass1548.82
IUPAC Name4-[(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
SMILESCCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1.CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c([O-])c([N+](=O)[O-])c1.CCN(CC)C(=O)/C(C#N)=C\c1cc(O)c(O)c([N+](=O)[O-])c1.II.I[I-]I
InChIInChI=1S/3C14H15N3O5.I3.I2/c3*1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9;1-3-2;1-2/h3*5-7,18-19H,3-4H2,1-2H3;;/q;;;-1;/p-1/b2*10-5+;10-5-;;
InChIKeyROPZFQKLJTZXEB-WUQCTCMQSA-M
XLogP5.26
TPSA385.93 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001549.38
LogP ≤ 55.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1.CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c([O-])c([N+](=O)[O-])c1.CCN(CC)C(=O)/C(C#N)=C\c1cc(O)c(O)c([N+](=O)[O-])c1.II.I[I-]I.
What is the InChIKey of 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?
The InChIKey is ROPZFQKLJTZXEB-WUQCTCMQSA-M. The full InChI is InChI=1S/3C14H15N3O5.I3.I2/c3*1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9;1-3-2;1-2/h3*5-7,18-19H,3-4H2,1-2H3;;/q;;;-1;/p-1/b2*10-5+;10-5-;;.
What are the key properties of 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?
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 has a molecular weight of 1549.38 g/mol, XLogP of 5.26, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160570672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).