3-bromo-2-nitrosobutan-1-amine

C4H9BrN2O — CID 89086389

IUPAC3-bromo-2-nitrosobutan-1-amine
SMILESCC(Br)C(CN)N=O
InChIInChI=1S/C4H9BrN2O/c1-3(5)4(2-6)7-8/h3-4H,2,6H2,1H3
InChIKeyRQTZTRXWEQOPEI-UHFFFAOYSA-N
MW181.03 g/mol
LogP0.86
Rot. Bonds3

About 3-bromo-2-nitrosobutan-1-amine

3-bromo-2-nitrosobutan-1-amine (PubChem CID 89086389) has the molecular formula C4H9BrN2O and a molecular weight of 181.03 g/mol. Its IUPAC name is 3-bromo-2-nitrosobutan-1-amine.

Molecular Properties

Compound Name3-bromo-2-nitrosobutan-1-amine
PubChem CID89086389
Molecular FormulaC4H9BrN2O
Molecular Weight181.03 g/mol
Exact Mass179.99
IUPAC Name3-bromo-2-nitrosobutan-1-amine
SMILESCC(Br)C(CN)N=O
InChIInChI=1S/C4H9BrN2O/c1-3(5)4(2-6)7-8/h3-4H,2,6H2,1H3
InChIKeyRQTZTRXWEQOPEI-UHFFFAOYSA-N
XLogP0.86
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.03
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-nitrosobutan-1-amine?
The IUPAC name of 3-bromo-2-nitrosobutan-1-amine (CID 89086389) is 3-bromo-2-nitrosobutan-1-amine.
What is the SMILES notation for 3-bromo-2-nitrosobutan-1-amine?
The canonical SMILES for 3-bromo-2-nitrosobutan-1-amine is CC(Br)C(CN)N=O.
What is the InChIKey of 3-bromo-2-nitrosobutan-1-amine?
The InChIKey is RQTZTRXWEQOPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrN2O/c1-3(5)4(2-6)7-8/h3-4H,2,6H2,1H3.
What are the key properties of 3-bromo-2-nitrosobutan-1-amine?
3-bromo-2-nitrosobutan-1-amine has a molecular weight of 181.03 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-nitrosobutan-1-amine is sourced from PubChem (CID 89086389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).