4-nitrosobutan-1-amine

C4H10N2O — CID 12946787

IUPAC4-nitrosobutan-1-amine
SMILESNCCCCN=O
InChIInChI=1S/C4H10N2O/c5-3-1-2-4-6-7/h1-5H2
InChIKeyHYOCDMWYHXBPTI-UHFFFAOYSA-N
MW102.14 g/mol
LogP0.49
Rot. Bonds4

About 4-nitrosobutan-1-amine

4-nitrosobutan-1-amine (PubChem CID 12946787) has the molecular formula C4H10N2O and a molecular weight of 102.14 g/mol. Its IUPAC name is 4-nitrosobutan-1-amine.

Molecular Properties

Compound Name4-nitrosobutan-1-amine
PubChem CID12946787
Molecular FormulaC4H10N2O
Molecular Weight102.14 g/mol
Exact Mass102.08
IUPAC Name4-nitrosobutan-1-amine
SMILESNCCCCN=O
InChIInChI=1S/C4H10N2O/c5-3-1-2-4-6-7/h1-5H2
InChIKeyHYOCDMWYHXBPTI-UHFFFAOYSA-N
XLogP0.49
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.14
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-nitrosobutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-nitrosobutan-1-amine?
The IUPAC name of 4-nitrosobutan-1-amine (CID 12946787) is 4-nitrosobutan-1-amine.
What is the SMILES notation for 4-nitrosobutan-1-amine?
The canonical SMILES for 4-nitrosobutan-1-amine is NCCCCN=O.
What is the InChIKey of 4-nitrosobutan-1-amine?
The InChIKey is HYOCDMWYHXBPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O/c5-3-1-2-4-6-7/h1-5H2.
What are the key properties of 4-nitrosobutan-1-amine?
4-nitrosobutan-1-amine has a molecular weight of 102.14 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrosobutan-1-amine is sourced from PubChem (CID 12946787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).