1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 6-nitrooxyhexanoate

C15H19Br2NO7 — CID 72792753

IUPAC1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 6-nitrooxyhexanoate
SMILESCCCC(OC(=O)CCCCCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O
InChIInChI=1S/C15H19Br2NO7/c1-2-6-11(10-9-12(14(16)17)25-15(10)20)24-13(19)7-4-3-5-8-23-18(21)22/h9,11H,2-8H2,1H3
InChIKeyIMSZNSOUGNMKNJ-UHFFFAOYSA-N
MW485.13 g/mol
LogP3.91
Rot. Bonds11

About 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 6-nitrooxyhexanoate

1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 6-nitrooxyhexanoate (PubChem CID 72792753) has the molecular formula C15H19Br2NO7 and a molecular weight of 485.13 g/mol. Its IUPAC name is 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 6-nitrooxyhexanoate.

Molecular Properties

Compound Name1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 6-nitrooxyhexanoate
PubChem CID72792753
Molecular FormulaC15H19Br2NO7
Molecular Weight485.13 g/mol
Exact Mass482.95
IUPAC Name1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 6-nitrooxyhexanoate
SMILESCCCC(OC(=O)CCCCCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O
InChIInChI=1S/C15H19Br2NO7/c1-2-6-11(10-9-12(14(16)17)25-15(10)20)24-13(19)7-4-3-5-8-23-18(21)22/h9,11H,2-8H2,1H3
InChIKeyIMSZNSOUGNMKNJ-UHFFFAOYSA-N
XLogP3.91
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.13
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]butyl 6-nitrooxyhexanoate?
The IUPAC name of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 6-nitrooxyhexanoate (CID 72792753) is 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 6-nitrooxyhexanoate.
What is the SMILES notation for 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 6-nitrooxyhexanoate?
The canonical SMILES for 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 6-nitrooxyhexanoate is CCCC(OC(=O)CCCCCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O.
What is the InChIKey of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 6-nitrooxyhexanoate?
The InChIKey is IMSZNSOUGNMKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO7/c1-2-6-11(10-9-12(14(16)17)25-15(10)20)24-13(19)7-4-3-5-8-23-18(21)22/h9,11H,2-8H2,1H3.
What are the key properties of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 6-nitrooxyhexanoate?
1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 6-nitrooxyhexanoate has a molecular weight of 485.13 g/mol, XLogP of 3.91, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 6-nitrooxyhexanoate is sourced from PubChem (CID 72792753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).