(E)-3-(furan-3-yl)-2-nitroprop-2-enal

C7H5NO4 — CID 24879766

IUPAC(E)-3-(furan-3-yl)-2-nitroprop-2-enal
SMILESO=C/C(=C\c1ccoc1)[N+](=O)[O-]
InChIInChI=1S/C7H5NO4/c9-4-7(8(10)11)3-6-1-2-12-5-6/h1-5H/b7-3+
InChIKeyHDBSCSCXKPQYNA-XVNBXDOJSA-N
MW167.12 g/mol
LogP1.10
Rot. Bonds3

About (E)-3-(furan-3-yl)-2-nitroprop-2-enal

(E)-3-(furan-3-yl)-2-nitroprop-2-enal (PubChem CID 24879766) has the molecular formula C7H5NO4 and a molecular weight of 167.12 g/mol. Its IUPAC name is (E)-3-(furan-3-yl)-2-nitroprop-2-enal.

Molecular Properties

Compound Name(E)-3-(furan-3-yl)-2-nitroprop-2-enal
PubChem CID24879766
Molecular FormulaC7H5NO4
Molecular Weight167.12 g/mol
Exact Mass167.02
IUPAC Name(E)-3-(furan-3-yl)-2-nitroprop-2-enal
SMILESO=C/C(=C\c1ccoc1)[N+](=O)[O-]
InChIInChI=1S/C7H5NO4/c9-4-7(8(10)11)3-6-1-2-12-5-6/h1-5H/b7-3+
InChIKeyHDBSCSCXKPQYNA-XVNBXDOJSA-N
XLogP1.10
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 ≤ 51.10
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-3-yl)-2-nitroprop-2-enal?
The IUPAC name of (E)-3-(furan-3-yl)-2-nitroprop-2-enal (CID 24879766) is (E)-3-(furan-3-yl)-2-nitroprop-2-enal.
What is the SMILES notation for (E)-3-(furan-3-yl)-2-nitroprop-2-enal?
The canonical SMILES for (E)-3-(furan-3-yl)-2-nitroprop-2-enal is O=C/C(=C\c1ccoc1)[N+](=O)[O-].
What is the InChIKey of (E)-3-(furan-3-yl)-2-nitroprop-2-enal?
The InChIKey is HDBSCSCXKPQYNA-XVNBXDOJSA-N. The full InChI is InChI=1S/C7H5NO4/c9-4-7(8(10)11)3-6-1-2-12-5-6/h1-5H/b7-3+.
What are the key properties of (E)-3-(furan-3-yl)-2-nitroprop-2-enal?
(E)-3-(furan-3-yl)-2-nitroprop-2-enal has a molecular weight of 167.12 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-3-yl)-2-nitroprop-2-enal is sourced from PubChem (CID 24879766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).