(E)-2-(morpholine-4-carbonyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile

C18H15N3O5 — CID 1120847

IUPAC(E)-2-(morpholine-4-carbonyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)N1CCOCC1
InChIInChI=1S/C18H15N3O5/c19-12-14(18(22)20-6-8-25-9-7-20)11-16-4-5-17(26-16)13-2-1-3-15(10-13)21(23)24/h1-5,10-11H,6-9H2/b14-11+
InChIKeyNQTBYWMUDKAJNJ-SDNWHVSQSA-N
MW353.33 g/mol
LogP2.62
Rot. Bonds4

About (E)-2-(morpholine-4-carbonyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile

(E)-2-(morpholine-4-carbonyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 1120847) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is (E)-2-(morpholine-4-carbonyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(morpholine-4-carbonyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
PubChem CID1120847
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name(E)-2-(morpholine-4-carbonyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)N1CCOCC1
InChIInChI=1S/C18H15N3O5/c19-12-14(18(22)20-6-8-25-9-7-20)11-16-4-5-17(26-16)13-2-1-3-15(10-13)21(23)24/h1-5,10-11H,6-9H2/b14-11+
InChIKeyNQTBYWMUDKAJNJ-SDNWHVSQSA-N
XLogP2.62
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(morpholine-4-carbonyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(morpholine-4-carbonyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile (CID 1120847) is (E)-2-(morpholine-4-carbonyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(morpholine-4-carbonyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(morpholine-4-carbonyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)N1CCOCC1.
What is the InChIKey of (E)-2-(morpholine-4-carbonyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is NQTBYWMUDKAJNJ-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H15N3O5/c19-12-14(18(22)20-6-8-25-9-7-20)11-16-4-5-17(26-16)13-2-1-3-15(10-13)21(23)24/h1-5,10-11H,6-9H2/b14-11+.
What are the key properties of (E)-2-(morpholine-4-carbonyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile?
(E)-2-(morpholine-4-carbonyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 353.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(morpholine-4-carbonyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 1120847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).