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

C7H5NO4 — CID 5462962

IUPAC(E)-3-(5-nitrofuran-2-yl)prop-2-enal
SMILESO=C/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C7H5NO4/c9-5-1-2-6-3-4-7(12-6)8(10)11/h1-5H/b2-1+
InChIKeyDXWCZMGIIFEEPU-OWOJBTEDSA-N
MW167.12 g/mol
LogP1.40
Rot. Bonds3

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

(E)-3-(5-nitrofuran-2-yl)prop-2-enal (PubChem CID 5462962) has the molecular formula C7H5NO4 and a molecular weight of 167.12 g/mol. Its IUPAC name is (E)-3-(5-nitrofuran-2-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(5-nitrofuran-2-yl)prop-2-enal
PubChem CID5462962
Molecular FormulaC7H5NO4
Molecular Weight167.12 g/mol
Exact Mass167.02
IUPAC Name(E)-3-(5-nitrofuran-2-yl)prop-2-enal
SMILESO=C/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C7H5NO4/c9-5-1-2-6-3-4-7(12-6)8(10)11/h1-5H/b2-1+
InChIKeyDXWCZMGIIFEEPU-OWOJBTEDSA-N
XLogP1.40
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Nifuroxime
CID 5373493
Furylfuramide
CID 5280707
5-Nitrofurfural
CID 12774
3-(5-Nitro-2-furyl)acrylic acid
CID 702695
5-Nitro-2-furaldoxime
CID 6478035
Ethyl 3-(5-nitro-2-furyl)acrylate
CID 899314
Methyl 5-nitro-2-furoate
CID 94882
2-(Methoxymethyl)-5-nitrofuran
CID 11469
Nifuratrone
CID 5910161
2-Nitro-5-((1E)-2-nitroethenyl)furan
CID 5355406
2-Acetyl-5-nitrofuran
CID 21348
5-Nitrofurfuryl alcohol
CID 17230

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-nitrofuran-2-yl)prop-2-enal?
The IUPAC name of (E)-3-(5-nitrofuran-2-yl)prop-2-enal (CID 5462962) is (E)-3-(5-nitrofuran-2-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(5-nitrofuran-2-yl)prop-2-enal?
The canonical SMILES for (E)-3-(5-nitrofuran-2-yl)prop-2-enal is O=C/C=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (E)-3-(5-nitrofuran-2-yl)prop-2-enal?
The InChIKey is DXWCZMGIIFEEPU-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H5NO4/c9-5-1-2-6-3-4-7(12-6)8(10)11/h1-5H/b2-1+.
What are the key properties of (E)-3-(5-nitrofuran-2-yl)prop-2-enal?
(E)-3-(5-nitrofuran-2-yl)prop-2-enal has a molecular weight of 167.12 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-nitrofuran-2-yl)prop-2-enal is sourced from PubChem (CID 5462962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).