1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 11-nitrooxyundecanoate

C20H29Br2NO7 — CID 72792818

IUPAC1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 11-nitrooxyundecanoate
SMILESCCCC(OC(=O)CCCCCCCCCCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O
InChIInChI=1S/C20H29Br2NO7/c1-2-11-16(15-14-17(19(21)22)30-20(15)25)29-18(24)12-9-7-5-3-4-6-8-10-13-28-23(26)27/h14,16H,2-13H2,1H3
InChIKeyXGERWDBNEILCBT-UHFFFAOYSA-N
MW555.26 g/mol
LogP5.86
Rot. Bonds16

About 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 11-nitrooxyundecanoate

1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 11-nitrooxyundecanoate (PubChem CID 72792818) has the molecular formula C20H29Br2NO7 and a molecular weight of 555.26 g/mol. Its IUPAC name is 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 11-nitrooxyundecanoate.

Molecular Properties

Compound Name1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 11-nitrooxyundecanoate
PubChem CID72792818
Molecular FormulaC20H29Br2NO7
Molecular Weight555.26 g/mol
Exact Mass553.03
IUPAC Name1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 11-nitrooxyundecanoate
SMILESCCCC(OC(=O)CCCCCCCCCCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O
InChIInChI=1S/C20H29Br2NO7/c1-2-11-16(15-14-17(19(21)22)30-20(15)25)29-18(24)12-9-7-5-3-4-6-8-10-13-28-23(26)27/h14,16H,2-13H2,1H3
InChIKeyXGERWDBNEILCBT-UHFFFAOYSA-N
XLogP5.86
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.26
LogP ≤ 55.86
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'}

Analyze 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 11-nitrooxyundecanoate 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 11-nitrooxyundecanoate?
The IUPAC name of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 11-nitrooxyundecanoate (CID 72792818) is 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 11-nitrooxyundecanoate.
What is the SMILES notation for 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 11-nitrooxyundecanoate?
The canonical SMILES for 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 11-nitrooxyundecanoate is CCCC(OC(=O)CCCCCCCCCCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O.
What is the InChIKey of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 11-nitrooxyundecanoate?
The InChIKey is XGERWDBNEILCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Br2NO7/c1-2-11-16(15-14-17(19(21)22)30-20(15)25)29-18(24)12-9-7-5-3-4-6-8-10-13-28-23(26)27/h14,16H,2-13H2,1H3.
What are the key properties of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 11-nitrooxyundecanoate?
1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 11-nitrooxyundecanoate has a molecular weight of 555.26 g/mol, XLogP of 5.86, 16 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 11-nitrooxyundecanoate is sourced from PubChem (CID 72792818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).