1,4-diazepane;hydrobromide

C5H13BrN2 — CID 141400747

IUPAC1,4-diazepane;hydrobromide
SMILESBr.C1CNCCNC1
InChIInChI=1S/C5H12N2.BrH/c1-2-6-4-5-7-3-1;/h6-7H,1-5H2;1H
InChIKeyRWAVHDMCZUYURW-UHFFFAOYSA-N
MW181.08 g/mol
LogP0.15
Rot. Bonds

About 1,4-diazepane;hydrobromide

1,4-diazepane;hydrobromide (PubChem CID 141400747) has the molecular formula C5H13BrN2 and a molecular weight of 181.08 g/mol. Its IUPAC name is 1,4-diazepane;hydrobromide.

Molecular Properties

Compound Name1,4-diazepane;hydrobromide
PubChem CID141400747
Molecular FormulaC5H13BrN2
Molecular Weight181.08 g/mol
Exact Mass180.03
IUPAC Name1,4-diazepane;hydrobromide
SMILESBr.C1CNCCNC1
InChIInChI=1S/C5H12N2.BrH/c1-2-6-4-5-7-3-1;/h6-7H,1-5H2;1H
InChIKeyRWAVHDMCZUYURW-UHFFFAOYSA-N
XLogP0.15
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.08
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepane;hydrobromide?
The IUPAC name of 1,4-diazepane;hydrobromide (CID 141400747) is 1,4-diazepane;hydrobromide.
What is the SMILES notation for 1,4-diazepane;hydrobromide?
The canonical SMILES for 1,4-diazepane;hydrobromide is Br.C1CNCCNC1.
What is the InChIKey of 1,4-diazepane;hydrobromide?
The InChIKey is RWAVHDMCZUYURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2.BrH/c1-2-6-4-5-7-3-1;/h6-7H,1-5H2;1H.
What are the key properties of 1,4-diazepane;hydrobromide?
1,4-diazepane;hydrobromide has a molecular weight of 181.08 g/mol, XLogP of 0.15, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepane;hydrobromide is sourced from PubChem (CID 141400747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).