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

C13H17Br2NO5 — CID 72792681

IUPAC1-[5-(dibromomethylidene)-2-oxofuran-3-yl]octyl nitrate
SMILESCCCCCCCC(O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O
InChIInChI=1S/C13H17Br2NO5/c1-2-3-4-5-6-7-10(21-16(18)19)9-8-11(12(14)15)20-13(9)17/h8,10H,2-7H2,1H3
InChIKeyLZFWOMYNINYVOZ-UHFFFAOYSA-N
MW427.09 g/mol
LogP4.37
Rot. Bonds9

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

1-[5-(dibromomethylidene)-2-oxofuran-3-yl]octyl nitrate (PubChem CID 72792681) has the molecular formula C13H17Br2NO5 and a molecular weight of 427.09 g/mol. Its IUPAC name is 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]octyl nitrate.

Molecular Properties

Compound Name1-[5-(dibromomethylidene)-2-oxofuran-3-yl]octyl nitrate
PubChem CID72792681
Molecular FormulaC13H17Br2NO5
Molecular Weight427.09 g/mol
Exact Mass424.95
IUPAC Name1-[5-(dibromomethylidene)-2-oxofuran-3-yl]octyl nitrate
SMILESCCCCCCCC(O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O
InChIInChI=1S/C13H17Br2NO5/c1-2-3-4-5-6-7-10(21-16(18)19)9-8-11(12(14)15)20-13(9)17/h8,10H,2-7H2,1H3
InChIKeyLZFWOMYNINYVOZ-UHFFFAOYSA-N
XLogP4.37
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.09
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]octyl nitrate?
The IUPAC name of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]octyl nitrate (CID 72792681) is 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]octyl nitrate.
What is the SMILES notation for 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]octyl nitrate?
The canonical SMILES for 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]octyl nitrate is CCCCCCCC(O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O.
What is the InChIKey of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]octyl nitrate?
The InChIKey is LZFWOMYNINYVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO5/c1-2-3-4-5-6-7-10(21-16(18)19)9-8-11(12(14)15)20-13(9)17/h8,10H,2-7H2,1H3.
What are the key properties of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]octyl nitrate?
1-[5-(dibromomethylidene)-2-oxofuran-3-yl]octyl nitrate has a molecular weight of 427.09 g/mol, XLogP of 4.37, 9 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]octyl nitrate is sourced from PubChem (CID 72792681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).