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

C12H13Br2NO7 — CID 72792751

IUPAC1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 3-nitrooxypropanoate
SMILESCCCC(OC(=O)CCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O
InChIInChI=1S/C12H13Br2NO7/c1-2-3-8(21-10(16)4-5-20-15(18)19)7-6-9(11(13)14)22-12(7)17/h6,8H,2-5H2,1H3
InChIKeyVXHSXCSZSSDWCQ-UHFFFAOYSA-N
MW443.04 g/mol
LogP2.74
Rot. Bonds8

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

1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 3-nitrooxypropanoate (PubChem CID 72792751) has the molecular formula C12H13Br2NO7 and a molecular weight of 443.04 g/mol. Its IUPAC name is 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 3-nitrooxypropanoate.

Molecular Properties

Compound Name1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 3-nitrooxypropanoate
PubChem CID72792751
Molecular FormulaC12H13Br2NO7
Molecular Weight443.04 g/mol
Exact Mass440.91
IUPAC Name1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 3-nitrooxypropanoate
SMILESCCCC(OC(=O)CCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O
InChIInChI=1S/C12H13Br2NO7/c1-2-3-8(21-10(16)4-5-20-15(18)19)7-6-9(11(13)14)22-12(7)17/h6,8H,2-5H2,1H3
InChIKeyVXHSXCSZSSDWCQ-UHFFFAOYSA-N
XLogP2.74
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.04
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[4-bromo-5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] acetate
CID 21729105
[(1R)-1-[(5Z)-4-bromo-5-(bromomethylene)-2-oxo-3-furyl]butyl] acetate
CID 6475695
1-[5-(Dibromomethylidene)-2-oxofuran-3-yl]butyl nitrate
CID 72792678
1-[5-(Dibromomethylidene)-2-oxofuran-3-yl]hexyl nitrate
CID 72792679
1-[5-(Dibromomethylidene)-2-oxofuran-3-yl]butyl 4-nitrooxybutanoate
CID 72792752
1-[5-(Dibromomethylidene)-2-oxofuran-3-yl]butyl 8-nitrooxyoctanoate
CID 72792754
S-[1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] 3-nitrooxypropanethioate
CID 72792819
Acetoxyfimbrolide
CID 10090405
3-(1-Acetoxybutyl)-4-bromo-5-bromo-methylene-2(5h)-furanone
CID 11057673
1-[5-(Dibromomethylidene)-2-oxofuran-3-yl]ethyl nitrate
CID 72792677
1-[5-(Dibromomethylidene)-2-oxofuran-3-yl]octyl nitrate
CID 72792681
1-[5-(Dibromomethylidene)-2-oxofuran-3-yl]butyl 11-nitrooxyundecanoate
CID 72792818

Frequently Asked Questions

What is the IUPAC name of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 3-nitrooxypropanoate?
The IUPAC name of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 3-nitrooxypropanoate (CID 72792751) is 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 3-nitrooxypropanoate.
What is the SMILES notation for 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 3-nitrooxypropanoate?
The canonical SMILES for 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 3-nitrooxypropanoate is CCCC(OC(=O)CCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O.
What is the InChIKey of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 3-nitrooxypropanoate?
The InChIKey is VXHSXCSZSSDWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO7/c1-2-3-8(21-10(16)4-5-20-15(18)19)7-6-9(11(13)14)22-12(7)17/h6,8H,2-5H2,1H3.
What are the key properties of 1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 3-nitrooxypropanoate?
1-[5-(dibromomethylidene)-2-oxofuran-3-yl]butyl 3-nitrooxypropanoate has a molecular weight of 443.04 g/mol, XLogP of 2.74, 8 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 3-nitrooxypropanoate is sourced from PubChem (CID 72792751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).