1-(3-bromofuran-2-yl)-1,4-diazepane

C9H13BrN2O — CID 63950609

IUPAC1-(3-bromofuran-2-yl)-1,4-diazepane
SMILESBrc1ccoc1N1CCCNCC1
InChIInChI=1S/C9H13BrN2O/c10-8-2-7-13-9(8)12-5-1-3-11-4-6-12/h2,7,11H,1,3-6H2
InChIKeyBNLUQIMYNLJGIX-UHFFFAOYSA-N
MW245.12 g/mol
LogP1.84
Rot. Bonds1

About 1-(3-bromofuran-2-yl)-1,4-diazepane

1-(3-bromofuran-2-yl)-1,4-diazepane (PubChem CID 63950609) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 1-(3-bromofuran-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3-bromofuran-2-yl)-1,4-diazepane
PubChem CID63950609
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name1-(3-bromofuran-2-yl)-1,4-diazepane
SMILESBrc1ccoc1N1CCCNCC1
InChIInChI=1S/C9H13BrN2O/c10-8-2-7-13-9(8)12-5-1-3-11-4-6-12/h2,7,11H,1,3-6H2
InChIKeyBNLUQIMYNLJGIX-UHFFFAOYSA-N
XLogP1.84
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromofuran-2-yl)-1,4-diazepane?
The IUPAC name of 1-(3-bromofuran-2-yl)-1,4-diazepane (CID 63950609) is 1-(3-bromofuran-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-(3-bromofuran-2-yl)-1,4-diazepane?
The canonical SMILES for 1-(3-bromofuran-2-yl)-1,4-diazepane is Brc1ccoc1N1CCCNCC1.
What is the InChIKey of 1-(3-bromofuran-2-yl)-1,4-diazepane?
The InChIKey is BNLUQIMYNLJGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c10-8-2-7-13-9(8)12-5-1-3-11-4-6-12/h2,7,11H,1,3-6H2.
What are the key properties of 1-(3-bromofuran-2-yl)-1,4-diazepane?
1-(3-bromofuran-2-yl)-1,4-diazepane has a molecular weight of 245.12 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromofuran-2-yl)-1,4-diazepane is sourced from PubChem (CID 63950609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).