4-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate

C16H18N3O6- — CID 2094543

IUPAC4-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
SMILESCCOCCCNC(=O)/C(C#N)=C/c1cc(OC)c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O6/c1-3-25-6-4-5-18-16(21)12(10-17)7-11-8-13(19(22)23)15(20)14(9-11)24-2/h7-9,20H,3-6H2,1-2H3,(H,18,21)/p-1/b12-7+
InChIKeyBPTJLCKGLOWYRQ-KPKJPENVSA-M
MW348.34 g/mol
LogP1.13
Rot. Bonds9

About 4-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate

4-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate (PubChem CID 2094543) has the molecular formula C16H18N3O6- and a molecular weight of 348.34 g/mol. Its IUPAC name is 4-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
PubChem CID2094543
Molecular FormulaC16H18N3O6-
Molecular Weight348.34 g/mol
Exact Mass348.12
IUPAC Name4-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
SMILESCCOCCCNC(=O)/C(C#N)=C/c1cc(OC)c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O6/c1-3-25-6-4-5-18-16(21)12(10-17)7-11-8-13(19(22)23)15(20)14(9-11)24-2/h7-9,20H,3-6H2,1-2H3,(H,18,21)/p-1/b12-7+
InChIKeyBPTJLCKGLOWYRQ-KPKJPENVSA-M
XLogP1.13
TPSA137.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 3960178
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 2424677
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(3-ethoxypropyl)prop-2-enamide
CID 7911889
(E)-2-cyano-N-(3-ethoxypropyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 35746272
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 18289297
4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate
CID 7967401
(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-ethoxypropyl)prop-2-enamide
CID 7911900
(E)-2-cyano-N-(3-ethoxypropyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2713691
4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 7948360
(E)-3-(4-acetamidophenyl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 7481121
(Z)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 19183712
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 6180782

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate (CID 2094543) is 4-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate is CCOCCCNC(=O)/C(C#N)=C/c1cc(OC)c([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate?
The InChIKey is BPTJLCKGLOWYRQ-KPKJPENVSA-M. The full InChI is InChI=1S/C16H19N3O6/c1-3-25-6-4-5-18-16(21)12(10-17)7-11-8-13(19(22)23)15(20)14(9-11)24-2/h7-9,20H,3-6H2,1-2H3,(H,18,21)/p-1/b12-7+.
What are the key properties of 4-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate?
4-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate has a molecular weight of 348.34 g/mol, XLogP of 1.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 2094543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).