(2-nitrofuran-3-yl) prop-2-enoate

C7H5NO5 — CID 140968348

IUPAC(2-nitrofuran-3-yl) prop-2-enoate
SMILESC=CC(=O)Oc1ccoc1[N+](=O)[O-]
InChIInChI=1S/C7H5NO5/c1-2-6(9)13-5-3-4-12-7(5)8(10)11/h2-4H,1H2
InChIKeyQRKJXXCHRYVMKG-UHFFFAOYSA-N
MW183.12 g/mol
LogP1.28
Rot. Bonds3

About (2-nitrofuran-3-yl) prop-2-enoate

(2-nitrofuran-3-yl) prop-2-enoate (PubChem CID 140968348) has the molecular formula C7H5NO5 and a molecular weight of 183.12 g/mol. Its IUPAC name is (2-nitrofuran-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(2-nitrofuran-3-yl) prop-2-enoate
PubChem CID140968348
Molecular FormulaC7H5NO5
Molecular Weight183.12 g/mol
Exact Mass183.02
IUPAC Name(2-nitrofuran-3-yl) prop-2-enoate
SMILESC=CC(=O)Oc1ccoc1[N+](=O)[O-]
InChIInChI=1S/C7H5NO5/c1-2-6(9)13-5-3-4-12-7(5)8(10)11/h2-4H,1H2
InChIKeyQRKJXXCHRYVMKG-UHFFFAOYSA-N
XLogP1.28
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.12
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2-nitrofuran-3-yl) prop-2-enoate?
The IUPAC name of (2-nitrofuran-3-yl) prop-2-enoate (CID 140968348) is (2-nitrofuran-3-yl) prop-2-enoate.
What is the SMILES notation for (2-nitrofuran-3-yl) prop-2-enoate?
The canonical SMILES for (2-nitrofuran-3-yl) prop-2-enoate is C=CC(=O)Oc1ccoc1[N+](=O)[O-].
What is the InChIKey of (2-nitrofuran-3-yl) prop-2-enoate?
The InChIKey is QRKJXXCHRYVMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO5/c1-2-6(9)13-5-3-4-12-7(5)8(10)11/h2-4H,1H2.
What are the key properties of (2-nitrofuran-3-yl) prop-2-enoate?
(2-nitrofuran-3-yl) prop-2-enoate has a molecular weight of 183.12 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrofuran-3-yl) prop-2-enoate is sourced from PubChem (CID 140968348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).