[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate

C18H15N3O7S — CID 2273739

IUPAC[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate
SMILESCCOc1cc(/C=C(\C#N)C(N)=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O7S/c1-2-27-16-10-12(9-13(11-19)18(20)22)7-8-15(16)28-29(25,26)17-6-4-3-5-14(17)21(23)24/h3-10H,2H2,1H3,(H2,20,22)/b13-9+
InChIKeyXIDVMJGGYMDFRR-UKTHLTGXSA-N
MW417.40 g/mol
LogP2.15
Rot. Bonds8

About [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate

[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate (PubChem CID 2273739) has the molecular formula C18H15N3O7S and a molecular weight of 417.40 g/mol. Its IUPAC name is [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate
PubChem CID2273739
Molecular FormulaC18H15N3O7S
Molecular Weight417.40 g/mol
Exact Mass417.06
IUPAC Name[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate
SMILESCCOc1cc(/C=C(\C#N)C(N)=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H15N3O7S/c1-2-27-16-10-12(9-13(11-19)18(20)22)7-8-15(16)28-29(25,26)17-6-4-3-5-14(17)21(23)24/h3-10H,2H2,1H3,(H2,20,22)/b13-9+
InChIKeyXIDVMJGGYMDFRR-UKTHLTGXSA-N
XLogP2.15
TPSA162.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate?
The IUPAC name of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate (CID 2273739) is [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate?
The canonical SMILES for [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate is CCOc1cc(/C=C(\C#N)C(N)=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate?
The InChIKey is XIDVMJGGYMDFRR-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H15N3O7S/c1-2-27-16-10-12(9-13(11-19)18(20)22)7-8-15(16)28-29(25,26)17-6-4-3-5-14(17)21(23)24/h3-10H,2H2,1H3,(H2,20,22)/b13-9+.
What are the key properties of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate?
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate has a molecular weight of 417.40 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 2273739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).