3-[(4,5-dibromofuran-2-yl)-hydroxymethyl]oxane-3-carbonitrile

C11H11Br2NO3 — CID 103715740

IUPAC3-[(4,5-dibromofuran-2-yl)-hydroxymethyl]oxane-3-carbonitrile
SMILESN#CC1(C(O)c2cc(Br)c(Br)o2)CCCOC1
InChIInChI=1S/C11H11Br2NO3/c12-7-4-8(17-10(7)13)9(15)11(5-14)2-1-3-16-6-11/h4,9,15H,1-3,6H2
InChIKeyXJEKBYFNULMSJZ-UHFFFAOYSA-N
MW365.02 g/mol
LogP3.16
Rot. Bonds2

About 3-[(4,5-dibromofuran-2-yl)-hydroxymethyl]oxane-3-carbonitrile

3-[(4,5-dibromofuran-2-yl)-hydroxymethyl]oxane-3-carbonitrile (PubChem CID 103715740) has the molecular formula C11H11Br2NO3 and a molecular weight of 365.02 g/mol. Its IUPAC name is 3-[(4,5-dibromofuran-2-yl)-hydroxymethyl]oxane-3-carbonitrile.

Molecular Properties

Compound Name3-[(4,5-dibromofuran-2-yl)-hydroxymethyl]oxane-3-carbonitrile
PubChem CID103715740
Molecular FormulaC11H11Br2NO3
Molecular Weight365.02 g/mol
Exact Mass362.91
IUPAC Name3-[(4,5-dibromofuran-2-yl)-hydroxymethyl]oxane-3-carbonitrile
SMILESN#CC1(C(O)c2cc(Br)c(Br)o2)CCCOC1
InChIInChI=1S/C11H11Br2NO3/c12-7-4-8(17-10(7)13)9(15)11(5-14)2-1-3-16-6-11/h4,9,15H,1-3,6H2
InChIKeyXJEKBYFNULMSJZ-UHFFFAOYSA-N
XLogP3.16
TPSA66.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.02
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 114113357
3-[(3,5-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715802
3-[(3,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 113246791
3-[(2,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715743
3-[hydroxy(thiophen-3-yl)methyl]oxane-3-carbonitrile
CID 103715741
3-[hydroxy-(1-methylpyrazol-4-yl)methyl]oxane-3-carbonitrile
CID 103715747
3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile
CID 103715719
3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715861
3-[cyclopropyl(hydroxy)methyl]oxane-3-carbonitrile
CID 103715793
3-[hydroxy-[4-(methoxymethyl)phenyl]methyl]oxane-3-carbonitrile
CID 103715865
1-[(4,5-dibromofuran-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 79136927
3-(1-hydroxy-3-methylbutyl)oxane-3-carbonitrile
CID 103715810

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dibromofuran-2-yl)-hydroxymethyl]oxane-3-carbonitrile?
The IUPAC name of 3-[(4,5-dibromofuran-2-yl)-hydroxymethyl]oxane-3-carbonitrile (CID 103715740) is 3-[(4,5-dibromofuran-2-yl)-hydroxymethyl]oxane-3-carbonitrile.
What is the SMILES notation for 3-[(4,5-dibromofuran-2-yl)-hydroxymethyl]oxane-3-carbonitrile?
The canonical SMILES for 3-[(4,5-dibromofuran-2-yl)-hydroxymethyl]oxane-3-carbonitrile is N#CC1(C(O)c2cc(Br)c(Br)o2)CCCOC1.
What is the InChIKey of 3-[(4,5-dibromofuran-2-yl)-hydroxymethyl]oxane-3-carbonitrile?
The InChIKey is XJEKBYFNULMSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO3/c12-7-4-8(17-10(7)13)9(15)11(5-14)2-1-3-16-6-11/h4,9,15H,1-3,6H2.
What are the key properties of 3-[(4,5-dibromofuran-2-yl)-hydroxymethyl]oxane-3-carbonitrile?
3-[(4,5-dibromofuran-2-yl)-hydroxymethyl]oxane-3-carbonitrile has a molecular weight of 365.02 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dibromofuran-2-yl)-hydroxymethyl]oxane-3-carbonitrile is sourced from PubChem (CID 103715740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).