1-[5-(dibromomethylidene)-2-oxofuran-3-yl]ethyl nitrate

C7H5Br2NO5 — CID 72792677

IUPAC1-[5-(dibromomethylidene)-2-oxofuran-3-yl]ethyl nitrate
SMILESCC(O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O
InChIInChI=1S/C7H5Br2NO5/c1-3(15-10(12)13)4-2-5(6(8)9)14-7(4)11/h2-3H,1H3
InChIKeyHQNLILIULUACEP-UHFFFAOYSA-N
MW342.93 g/mol
LogP2.03
Rot. Bonds3

About 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]ethyl nitrate

1-[5-(dibromomethylidene)-2-oxofuran-3-yl]ethyl nitrate (PubChem CID 72792677) has the molecular formula C7H5Br2NO5 and a molecular weight of 342.93 g/mol. Its IUPAC name is 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]ethyl nitrate.

Molecular Properties

Compound Name1-[5-(dibromomethylidene)-2-oxofuran-3-yl]ethyl nitrate
PubChem CID72792677
Molecular FormulaC7H5Br2NO5
Molecular Weight342.93 g/mol
Exact Mass340.85
IUPAC Name1-[5-(dibromomethylidene)-2-oxofuran-3-yl]ethyl nitrate
SMILESCC(O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O
InChIInChI=1S/C7H5Br2NO5/c1-3(15-10(12)13)4-2-5(6(8)9)14-7(4)11/h2-3H,1H3
InChIKeyHQNLILIULUACEP-UHFFFAOYSA-N
XLogP2.03
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.93
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]ethyl nitrate?
The IUPAC name of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]ethyl nitrate (CID 72792677) is 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]ethyl nitrate.
What is the SMILES notation for 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]ethyl nitrate?
The canonical SMILES for 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]ethyl nitrate is CC(O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O.
What is the InChIKey of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]ethyl nitrate?
The InChIKey is HQNLILIULUACEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2NO5/c1-3(15-10(12)13)4-2-5(6(8)9)14-7(4)11/h2-3H,1H3.
What are the key properties of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]ethyl nitrate?
1-[5-(dibromomethylidene)-2-oxofuran-3-yl]ethyl nitrate has a molecular weight of 342.93 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]ethyl nitrate is sourced from PubChem (CID 72792677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).