1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 4-nitrooxybutanoate

C13H15Br2NO7 — CID 72792752

IUPAC1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 4-nitrooxybutanoate
SMILESCCCC(OC(=O)CCCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O
InChIInChI=1S/C13H15Br2NO7/c1-2-4-9(8-7-10(12(14)15)23-13(8)18)22-11(17)5-3-6-21-16(19)20/h7,9H,2-6H2,1H3
InChIKeyNRTPOPUBIXKIJN-UHFFFAOYSA-N
MW457.07 g/mol
LogP3.13
Rot. Bonds9

About 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 4-nitrooxybutanoate

1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 4-nitrooxybutanoate (PubChem CID 72792752) has the molecular formula C13H15Br2NO7 and a molecular weight of 457.07 g/mol. Its IUPAC name is 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 4-nitrooxybutanoate.

Molecular Properties

Compound Name1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 4-nitrooxybutanoate
PubChem CID72792752
Molecular FormulaC13H15Br2NO7
Molecular Weight457.07 g/mol
Exact Mass454.92
IUPAC Name1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 4-nitrooxybutanoate
SMILESCCCC(OC(=O)CCCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O
InChIInChI=1S/C13H15Br2NO7/c1-2-4-9(8-7-10(12(14)15)23-13(8)18)22-11(17)5-3-6-21-16(19)20/h7,9H,2-6H2,1H3
InChIKeyNRTPOPUBIXKIJN-UHFFFAOYSA-N
XLogP3.13
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.07
LogP ≤ 53.13
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 4-nitrooxybutanoate?
The IUPAC name of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 4-nitrooxybutanoate (CID 72792752) is 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 4-nitrooxybutanoate.
What is the SMILES notation for 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 4-nitrooxybutanoate?
The canonical SMILES for 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 4-nitrooxybutanoate is CCCC(OC(=O)CCCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O.
What is the InChIKey of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 4-nitrooxybutanoate?
The InChIKey is NRTPOPUBIXKIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO7/c1-2-4-9(8-7-10(12(14)15)23-13(8)18)22-11(17)5-3-6-21-16(19)20/h7,9H,2-6H2,1H3.
What are the key properties of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 4-nitrooxybutanoate?
1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 4-nitrooxybutanoate has a molecular weight of 457.07 g/mol, XLogP of 3.13, 9 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 4-nitrooxybutanoate is sourced from PubChem (CID 72792752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).