(E)-2-cyano-N-(3-ethoxypropyl)-3-(5-nitrofuran-2-yl)prop-2-enamide

C13H15N3O5 — CID 2469519

IUPAC(E)-2-cyano-N-(3-ethoxypropyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H15N3O5/c1-2-20-7-3-6-15-13(17)10(9-14)8-11-4-5-12(21-11)16(18)19/h4-5,8H,2-3,6-7H2,1H3,(H,15,17)/b10-8+
InChIKeyCUPIFGLBRUQBSG-CSKARUKUSA-N
MW293.28 g/mol
LogP1.64
Rot. Bonds8

About (E)-2-cyano-N-(3-ethoxypropyl)-3-(5-nitrofuran-2-yl)prop-2-enamide

(E)-2-cyano-N-(3-ethoxypropyl)-3-(5-nitrofuran-2-yl)prop-2-enamide (PubChem CID 2469519) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-ethoxypropyl)-3-(5-nitrofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-ethoxypropyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
PubChem CID2469519
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name(E)-2-cyano-N-(3-ethoxypropyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H15N3O5/c1-2-20-7-3-6-15-13(17)10(9-14)8-11-4-5-12(21-11)16(18)19/h4-5,8H,2-3,6-7H2,1H3,(H,15,17)/b10-8+
InChIKeyCUPIFGLBRUQBSG-CSKARUKUSA-N
XLogP1.64
TPSA118.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-ethoxypropyl)-3-(5-nitrofuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-ethoxypropyl)-3-(5-nitrofuran-2-yl)prop-2-enamide (CID 2469519) is (E)-2-cyano-N-(3-ethoxypropyl)-3-(5-nitrofuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-ethoxypropyl)-3-(5-nitrofuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-ethoxypropyl)-3-(5-nitrofuran-2-yl)prop-2-enamide is CCOCCCNC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (E)-2-cyano-N-(3-ethoxypropyl)-3-(5-nitrofuran-2-yl)prop-2-enamide?
The InChIKey is CUPIFGLBRUQBSG-CSKARUKUSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-2-20-7-3-6-15-13(17)10(9-14)8-11-4-5-12(21-11)16(18)19/h4-5,8H,2-3,6-7H2,1H3,(H,15,17)/b10-8+.
What are the key properties of (E)-2-cyano-N-(3-ethoxypropyl)-3-(5-nitrofuran-2-yl)prop-2-enamide?
(E)-2-cyano-N-(3-ethoxypropyl)-3-(5-nitrofuran-2-yl)prop-2-enamide has a molecular weight of 293.28 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-ethoxypropyl)-3-(5-nitrofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 2469519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).