1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 8-nitrooxyoctanoate

C17H23Br2NO7 — CID 72792754

IUPAC1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 8-nitrooxyoctanoate
SMILESCCCC(OC(=O)CCCCCCCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O
InChIInChI=1S/C17H23Br2NO7/c1-2-8-13(12-11-14(16(18)19)27-17(12)22)26-15(21)9-6-4-3-5-7-10-25-20(23)24/h11,13H,2-10H2,1H3
InChIKeyFAAULJJUVCIFNF-UHFFFAOYSA-N
MW513.18 g/mol
LogP4.69
Rot. Bonds13

About 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 8-nitrooxyoctanoate

1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 8-nitrooxyoctanoate (PubChem CID 72792754) has the molecular formula C17H23Br2NO7 and a molecular weight of 513.18 g/mol. Its IUPAC name is 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 8-nitrooxyoctanoate.

Molecular Properties

Compound Name1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 8-nitrooxyoctanoate
PubChem CID72792754
Molecular FormulaC17H23Br2NO7
Molecular Weight513.18 g/mol
Exact Mass510.98
IUPAC Name1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 8-nitrooxyoctanoate
SMILESCCCC(OC(=O)CCCCCCCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O
InChIInChI=1S/C17H23Br2NO7/c1-2-8-13(12-11-14(16(18)19)27-17(12)22)26-15(21)9-6-4-3-5-7-10-25-20(23)24/h11,13H,2-10H2,1H3
InChIKeyFAAULJJUVCIFNF-UHFFFAOYSA-N
XLogP4.69
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.18
LogP ≤ 54.69
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 8-nitrooxyoctanoate?
The IUPAC name of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 8-nitrooxyoctanoate (CID 72792754) is 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 8-nitrooxyoctanoate.
What is the SMILES notation for 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 8-nitrooxyoctanoate?
The canonical SMILES for 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 8-nitrooxyoctanoate is CCCC(OC(=O)CCCCCCCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O.
What is the InChIKey of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 8-nitrooxyoctanoate?
The InChIKey is FAAULJJUVCIFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Br2NO7/c1-2-8-13(12-11-14(16(18)19)27-17(12)22)26-15(21)9-6-4-3-5-7-10-25-20(23)24/h11,13H,2-10H2,1H3.
What are the key properties of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 8-nitrooxyoctanoate?
1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 8-nitrooxyoctanoate has a molecular weight of 513.18 g/mol, XLogP of 4.69, 13 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 8-nitrooxyoctanoate is sourced from PubChem (CID 72792754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).