(E)-9-amino-1-(5-nitrofuran-2-yl)non-1-en-3-one

C13H18N2O4 — CID 11219323

IUPAC(E)-9-amino-1-(5-nitrofuran-2-yl)non-1-en-3-one
SMILESNCCCCCCC(=O)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H18N2O4/c14-10-4-2-1-3-5-11(16)6-7-12-8-9-13(19-12)15(17)18/h6-9H,1-5,10,14H2/b7-6+
InChIKeyHACXUJLBYLONBW-VOTSOKGWSA-N
MW266.30 g/mol
LogP2.68
Rot. Bonds9

About (E)-9-amino-1-(5-nitrofuran-2-yl)non-1-en-3-one

(E)-9-amino-1-(5-nitrofuran-2-yl)non-1-en-3-one (PubChem CID 11219323) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (E)-9-amino-1-(5-nitrofuran-2-yl)non-1-en-3-one.

Molecular Properties

Compound Name(E)-9-amino-1-(5-nitrofuran-2-yl)non-1-en-3-one
PubChem CID11219323
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(E)-9-amino-1-(5-nitrofuran-2-yl)non-1-en-3-one
SMILESNCCCCCCC(=O)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H18N2O4/c14-10-4-2-1-3-5-11(16)6-7-12-8-9-13(19-12)15(17)18/h6-9H,1-5,10,14H2/b7-6+
InChIKeyHACXUJLBYLONBW-VOTSOKGWSA-N
XLogP2.68
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-(5-nitrofuran-2-yl)prop-2-enoate
CID 3423261
4-(5-nitrofuran-2-yl)but-3-en-1-amine
CID 76997154
(E)-9-amino-1-phenylnon-1-en-3-one
CID 140555712
2-[(E)-2-chloroethenyl]-5-nitrofuran
CID 127261425
cyclohexyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate
CID 45051477
(E)-N-[(4-methylphenyl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9085952
(E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one
CID 70591698
(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 5356520
2-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]furan
CID 91873040
(E)-N-(2,4-difluorophenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 7039893
4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]benzoic acid
CID 6440938
2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine
CID 79323180

Frequently Asked Questions

What is the IUPAC name of (E)-9-amino-1-(5-nitrofuran-2-yl)non-1-en-3-one?
The IUPAC name of (E)-9-amino-1-(5-nitrofuran-2-yl)non-1-en-3-one (CID 11219323) is (E)-9-amino-1-(5-nitrofuran-2-yl)non-1-en-3-one.
What is the SMILES notation for (E)-9-amino-1-(5-nitrofuran-2-yl)non-1-en-3-one?
The canonical SMILES for (E)-9-amino-1-(5-nitrofuran-2-yl)non-1-en-3-one is NCCCCCCC(=O)/C=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (E)-9-amino-1-(5-nitrofuran-2-yl)non-1-en-3-one?
The InChIKey is HACXUJLBYLONBW-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H18N2O4/c14-10-4-2-1-3-5-11(16)6-7-12-8-9-13(19-12)15(17)18/h6-9H,1-5,10,14H2/b7-6+.
What are the key properties of (E)-9-amino-1-(5-nitrofuran-2-yl)non-1-en-3-one?
(E)-9-amino-1-(5-nitrofuran-2-yl)non-1-en-3-one has a molecular weight of 266.30 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-amino-1-(5-nitrofuran-2-yl)non-1-en-3-one is sourced from PubChem (CID 11219323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).