(E)-3-(5-nitrofuran-2-yl)-2-(2-nitrophenyl)prop-2-enal

C13H8N2O6 — CID 88837432

IUPAC(E)-3-(5-nitrofuran-2-yl)-2-(2-nitrophenyl)prop-2-enal
SMILESO=C/C(=C/c1ccc([N+](=O)[O-])o1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H8N2O6/c16-8-9(7-10-5-6-13(21-10)15(19)20)11-3-1-2-4-12(11)14(17)18/h1-8H/b9-7-
InChIKeyJKFRXHVEGNGYMN-CLFYSBASSA-N
MW288.22 g/mol
LogP2.84
Rot. Bonds5

About (E)-3-(5-nitrofuran-2-yl)-2-(2-nitrophenyl)prop-2-enal

(E)-3-(5-nitrofuran-2-yl)-2-(2-nitrophenyl)prop-2-enal (PubChem CID 88837432) has the molecular formula C13H8N2O6 and a molecular weight of 288.22 g/mol. Its IUPAC name is (E)-3-(5-nitrofuran-2-yl)-2-(2-nitrophenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(5-nitrofuran-2-yl)-2-(2-nitrophenyl)prop-2-enal
PubChem CID88837432
Molecular FormulaC13H8N2O6
Molecular Weight288.22 g/mol
Exact Mass288.04
IUPAC Name(E)-3-(5-nitrofuran-2-yl)-2-(2-nitrophenyl)prop-2-enal
SMILESO=C/C(=C/c1ccc([N+](=O)[O-])o1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H8N2O6/c16-8-9(7-10-5-6-13(21-10)15(19)20)11-3-1-2-4-12(11)14(17)18/h1-8H/b9-7-
InChIKeyJKFRXHVEGNGYMN-CLFYSBASSA-N
XLogP2.84
TPSA116.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

azane;5-nitrofuran-2-carbaldehyde
CID 174516774
(Z)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1-(2-nitrophenyl)methanimine
CID 6435289
(Z)-2-methyl-3-(5-nitrofuran-2-yl)prop-2-enoate
CID 6934520
2-[(Z)-2-bromoethenyl]-5-nitrofuran
CID 6081936
methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate
CID 20519566
2-[(E)-2-(benzenesulfonyl)-2-(5-nitrofuran-2-yl)ethenyl]-5-nitrofuran
CID 6382273
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
N-methyl-2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine
CID 79329289
4-[(E)-1-(5-nitrofuran-2-yl)prop-1-en-2-yl]pyridine
CID 121015224
2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine
CID 79323180
ethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate
CID 122707400
benzene;2-nitrobenzoic acid
CID 19891435

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-nitrofuran-2-yl)-2-(2-nitrophenyl)prop-2-enal?
The IUPAC name of (E)-3-(5-nitrofuran-2-yl)-2-(2-nitrophenyl)prop-2-enal (CID 88837432) is (E)-3-(5-nitrofuran-2-yl)-2-(2-nitrophenyl)prop-2-enal.
What is the SMILES notation for (E)-3-(5-nitrofuran-2-yl)-2-(2-nitrophenyl)prop-2-enal?
The canonical SMILES for (E)-3-(5-nitrofuran-2-yl)-2-(2-nitrophenyl)prop-2-enal is O=C/C(=C/c1ccc([N+](=O)[O-])o1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(5-nitrofuran-2-yl)-2-(2-nitrophenyl)prop-2-enal?
The InChIKey is JKFRXHVEGNGYMN-CLFYSBASSA-N. The full InChI is InChI=1S/C13H8N2O6/c16-8-9(7-10-5-6-13(21-10)15(19)20)11-3-1-2-4-12(11)14(17)18/h1-8H/b9-7-.
What are the key properties of (E)-3-(5-nitrofuran-2-yl)-2-(2-nitrophenyl)prop-2-enal?
(E)-3-(5-nitrofuran-2-yl)-2-(2-nitrophenyl)prop-2-enal has a molecular weight of 288.22 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-nitrofuran-2-yl)-2-(2-nitrophenyl)prop-2-enal is sourced from PubChem (CID 88837432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).