(E)-3-(5-nitrofuran-2-yl)prop-2-enoic acid

C7H5NO5 — CID 702695

IUPAC(E)-3-(5-nitrofuran-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C7H5NO5/c9-7(10)4-2-5-1-3-6(13-5)8(11)12/h1-4H,(H,9,10)/b4-2+
InChIKeyLWOWNIPZHGWKNR-DUXPYHPUSA-N
MW183.12 g/mol
LogP1.29
Rot. Bonds3

About (E)-3-(5-nitrofuran-2-yl)prop-2-enoic acid

(E)-3-(5-nitrofuran-2-yl)prop-2-enoic acid (PubChem CID 702695) has the molecular formula C7H5NO5 and a molecular weight of 183.12 g/mol. Its IUPAC name is (E)-3-(5-nitrofuran-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-nitrofuran-2-yl)prop-2-enoic acid
PubChem CID702695
Molecular FormulaC7H5NO5
Molecular Weight183.12 g/mol
Exact Mass183.02
IUPAC Name(E)-3-(5-nitrofuran-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C7H5NO5/c9-7(10)4-2-5-1-3-6(13-5)8(11)12/h1-4H,(H,9,10)/b4-2+
InChIKeyLWOWNIPZHGWKNR-DUXPYHPUSA-N
XLogP1.29
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.12
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
5-Nitrofurfural
CID 12774
5-Nitro-2-furaldoxime
CID 6478035
Ethyl 3-(5-nitro-2-furyl)acrylate
CID 899314
Methyl 5-nitro-2-furoate
CID 94882
5-Nitrofuryl-2-acrolein
CID 5462962
2-(Methoxymethyl)-5-nitrofuran
CID 11469
2-Nitro-5-((1E)-2-nitroethenyl)furan
CID 5355406
2-Acetyl-5-nitrofuran
CID 21348
5-Nitro-2-Furoic Acid
CID 12577
5-Nitrofurfuryl alcohol
CID 17230
Ethyl 5-nitro-2-furoate
CID 70341

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-nitrofuran-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-nitrofuran-2-yl)prop-2-enoic acid (CID 702695) is (E)-3-(5-nitrofuran-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-nitrofuran-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-nitrofuran-2-yl)prop-2-enoic acid is O=C(O)/C=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (E)-3-(5-nitrofuran-2-yl)prop-2-enoic acid?
The InChIKey is LWOWNIPZHGWKNR-DUXPYHPUSA-N. The full InChI is InChI=1S/C7H5NO5/c9-7(10)4-2-5-1-3-6(13-5)8(11)12/h1-4H,(H,9,10)/b4-2+.
What are the key properties of (E)-3-(5-nitrofuran-2-yl)prop-2-enoic acid?
(E)-3-(5-nitrofuran-2-yl)prop-2-enoic acid has a molecular weight of 183.12 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 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-enoic acid is sourced from PubChem (CID 702695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).