1-[(5-bromofuran-2-yl)methyl]-4-methyl-1,4-diazepane-1,4-diium

C11H19BrN2O+2 — CID 2057092

IUPAC1-[(5-bromofuran-2-yl)methyl]-4-methyl-1,4-diazepane-1,4-diium
SMILESC[NH+]1CCC[NH+](Cc2ccc(Br)o2)CC1
InChIInChI=1S/C11H17BrN2O/c1-13-5-2-6-14(8-7-13)9-10-3-4-11(12)15-10/h3-4H,2,5-9H2,1H3/p+2
InChIKeyIKKRISGMUCAHOG-UHFFFAOYSA-P
MW275.19 g/mol
LogP-0.65
Rot. Bonds2

About 1-[(5-bromofuran-2-yl)methyl]-4-methyl-1,4-diazepane-1,4-diium

1-[(5-bromofuran-2-yl)methyl]-4-methyl-1,4-diazepane-1,4-diium (PubChem CID 2057092) has the molecular formula C11H19BrN2O+2 and a molecular weight of 275.19 g/mol. Its IUPAC name is 1-[(5-bromofuran-2-yl)methyl]-4-methyl-1,4-diazepane-1,4-diium.

Molecular Properties

Compound Name1-[(5-bromofuran-2-yl)methyl]-4-methyl-1,4-diazepane-1,4-diium
PubChem CID2057092
Molecular FormulaC11H19BrN2O+2
Molecular Weight275.19 g/mol
Exact Mass274.07
IUPAC Name1-[(5-bromofuran-2-yl)methyl]-4-methyl-1,4-diazepane-1,4-diium
SMILESC[NH+]1CCC[NH+](Cc2ccc(Br)o2)CC1
InChIInChI=1S/C11H17BrN2O/c1-13-5-2-6-14(8-7-13)9-10-3-4-11(12)15-10/h3-4H,2,5-9H2,1H3/p+2
InChIKeyIKKRISGMUCAHOG-UHFFFAOYSA-P
XLogP-0.65
TPSA22.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-4-methyl-1,4-diazepane-1,4-diium?
The IUPAC name of 1-[(5-bromofuran-2-yl)methyl]-4-methyl-1,4-diazepane-1,4-diium (CID 2057092) is 1-[(5-bromofuran-2-yl)methyl]-4-methyl-1,4-diazepane-1,4-diium.
What is the SMILES notation for 1-[(5-bromofuran-2-yl)methyl]-4-methyl-1,4-diazepane-1,4-diium?
The canonical SMILES for 1-[(5-bromofuran-2-yl)methyl]-4-methyl-1,4-diazepane-1,4-diium is C[NH+]1CCC[NH+](Cc2ccc(Br)o2)CC1.
What is the InChIKey of 1-[(5-bromofuran-2-yl)methyl]-4-methyl-1,4-diazepane-1,4-diium?
The InChIKey is IKKRISGMUCAHOG-UHFFFAOYSA-P. The full InChI is InChI=1S/C11H17BrN2O/c1-13-5-2-6-14(8-7-13)9-10-3-4-11(12)15-10/h3-4H,2,5-9H2,1H3/p+2.
What are the key properties of 1-[(5-bromofuran-2-yl)methyl]-4-methyl-1,4-diazepane-1,4-diium?
1-[(5-bromofuran-2-yl)methyl]-4-methyl-1,4-diazepane-1,4-diium has a molecular weight of 275.19 g/mol, XLogP of -0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromofuran-2-yl)methyl]-4-methyl-1,4-diazepane-1,4-diium is sourced from PubChem (CID 2057092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).