(E)-3-(furan-2-yl)-2-nitroprop-2-en-1-ol

C7H7NO4 — CID 25257086

IUPAC(E)-3-(furan-2-yl)-2-nitroprop-2-en-1-ol
SMILESO=[N+]([O-])/C(=C/c1ccco1)CO
InChIInChI=1S/C7H7NO4/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-4,9H,5H2/b6-4+
InChIKeyDFUHMESDUZWXEH-GQCTYLIASA-N
MW169.14 g/mol
LogP0.89
Rot. Bonds3

About (E)-3-(furan-2-yl)-2-nitroprop-2-en-1-ol

(E)-3-(furan-2-yl)-2-nitroprop-2-en-1-ol (PubChem CID 25257086) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-2-nitroprop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-2-nitroprop-2-en-1-ol
PubChem CID25257086
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Name(E)-3-(furan-2-yl)-2-nitroprop-2-en-1-ol
SMILESO=[N+]([O-])/C(=C/c1ccco1)CO
InChIInChI=1S/C7H7NO4/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-4,9H,5H2/b6-4+
InChIKeyDFUHMESDUZWXEH-GQCTYLIASA-N
XLogP0.89
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-3-(furan-2-yl)-2-nitroprop-2-en-1-ol?
The IUPAC name of (E)-3-(furan-2-yl)-2-nitroprop-2-en-1-ol (CID 25257086) is (E)-3-(furan-2-yl)-2-nitroprop-2-en-1-ol.
What is the SMILES notation for (E)-3-(furan-2-yl)-2-nitroprop-2-en-1-ol?
The canonical SMILES for (E)-3-(furan-2-yl)-2-nitroprop-2-en-1-ol is O=[N+]([O-])/C(=C/c1ccco1)CO.
What is the InChIKey of (E)-3-(furan-2-yl)-2-nitroprop-2-en-1-ol?
The InChIKey is DFUHMESDUZWXEH-GQCTYLIASA-N. The full InChI is InChI=1S/C7H7NO4/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-4,9H,5H2/b6-4+.
What are the key properties of (E)-3-(furan-2-yl)-2-nitroprop-2-en-1-ol?
(E)-3-(furan-2-yl)-2-nitroprop-2-en-1-ol has a molecular weight of 169.14 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-2-nitroprop-2-en-1-ol is sourced from PubChem (CID 25257086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).