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

C12H15Br2NO5 — CID 72792680

IUPAC1-[5-(dibromomethylidene)-2-oxofuran-3-yl]heptyl nitrate
SMILESCCCCCCC(O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O
InChIInChI=1S/C12H15Br2NO5/c1-2-3-4-5-6-9(20-15(17)18)8-7-10(11(13)14)19-12(8)16/h7,9H,2-6H2,1H3
InChIKeyWQDPPRQETOFIOB-UHFFFAOYSA-N
MW413.06 g/mol
LogP3.98
Rot. Bonds8

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

1-[5-(dibromomethylidene)-2-oxofuran-3-yl]heptyl nitrate (PubChem CID 72792680) has the molecular formula C12H15Br2NO5 and a molecular weight of 413.06 g/mol. Its IUPAC name is 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]heptyl nitrate.

Molecular Properties

Compound Name1-[5-(dibromomethylidene)-2-oxofuran-3-yl]heptyl nitrate
PubChem CID72792680
Molecular FormulaC12H15Br2NO5
Molecular Weight413.06 g/mol
Exact Mass410.93
IUPAC Name1-[5-(dibromomethylidene)-2-oxofuran-3-yl]heptyl nitrate
SMILESCCCCCCC(O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O
InChIInChI=1S/C12H15Br2NO5/c1-2-3-4-5-6-9(20-15(17)18)8-7-10(11(13)14)19-12(8)16/h7,9H,2-6H2,1H3
InChIKeyWQDPPRQETOFIOB-UHFFFAOYSA-N
XLogP3.98
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.06
LogP ≤ 53.98
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]heptyl nitrate?
The IUPAC name of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]heptyl nitrate (CID 72792680) is 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]heptyl nitrate.
What is the SMILES notation for 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]heptyl nitrate?
The canonical SMILES for 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]heptyl nitrate is CCCCCCC(O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O.
What is the InChIKey of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]heptyl nitrate?
The InChIKey is WQDPPRQETOFIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO5/c1-2-3-4-5-6-9(20-15(17)18)8-7-10(11(13)14)19-12(8)16/h7,9H,2-6H2,1H3.
What are the key properties of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]heptyl nitrate?
1-[5-(dibromomethylidene)-2-oxofuran-3-yl]heptyl nitrate has a molecular weight of 413.06 g/mol, XLogP of 3.98, 8 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]heptyl nitrate is sourced from PubChem (CID 72792680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).