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

C9H9Br2NO5 — CID 72792678

IUPAC1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl nitrate
SMILESCCCC(O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O
InChIInChI=1S/C9H9Br2NO5/c1-2-3-6(17-12(14)15)5-4-7(8(10)11)16-9(5)13/h4,6H,2-3H2,1H3
InChIKeyRTMMCCSLSGGTDP-UHFFFAOYSA-N
MW370.98 g/mol
LogP2.81
Rot. Bonds5

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

1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl nitrate (PubChem CID 72792678) has the molecular formula C9H9Br2NO5 and a molecular weight of 370.98 g/mol. Its IUPAC name is 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl nitrate.

Molecular Properties

Compound Name1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl nitrate
PubChem CID72792678
Molecular FormulaC9H9Br2NO5
Molecular Weight370.98 g/mol
Exact Mass368.88
IUPAC Name1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl nitrate
SMILESCCCC(O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O
InChIInChI=1S/C9H9Br2NO5/c1-2-3-6(17-12(14)15)5-4-7(8(10)11)16-9(5)13/h4,6H,2-3H2,1H3
InChIKeyRTMMCCSLSGGTDP-UHFFFAOYSA-N
XLogP2.81
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.98
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl nitrate?
The IUPAC name of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl nitrate (CID 72792678) is 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl nitrate.
What is the SMILES notation for 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl nitrate?
The canonical SMILES for 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl nitrate is CCCC(O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O.
What is the InChIKey of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl nitrate?
The InChIKey is RTMMCCSLSGGTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NO5/c1-2-3-6(17-12(14)15)5-4-7(8(10)11)16-9(5)13/h4,6H,2-3H2,1H3.
What are the key properties of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl nitrate?
1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl nitrate has a molecular weight of 370.98 g/mol, XLogP of 2.81, 5 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]butyl nitrate is sourced from PubChem (CID 72792678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).