1-nitro-2-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]but-1-ene-2,3-diamine

C10H16N4O3S — CID 70578236

IUPAC1-nitro-2-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]but-1-ene-2,3-diamine
SMILESCC(N)C(=C[N+](=O)[O-])NCCSCc1ccon1
InChIInChI=1S/C10H16N4O3S/c1-8(11)10(6-14(15)16)12-3-5-18-7-9-2-4-17-13-9/h2,4,6,8,12H,3,5,7,11H2,1H3
InChIKeyWHTZVNLFLVAAOC-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.96
Rot. Bonds8

About 1-nitro-2-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]but-1-ene-2,3-diamine

1-nitro-2-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]but-1-ene-2,3-diamine (PubChem CID 70578236) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-nitro-2-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]but-1-ene-2,3-diamine.

Molecular Properties

Compound Name1-nitro-2-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]but-1-ene-2,3-diamine
PubChem CID70578236
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name1-nitro-2-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]but-1-ene-2,3-diamine
SMILESCC(N)C(=C[N+](=O)[O-])NCCSCc1ccon1
InChIInChI=1S/C10H16N4O3S/c1-8(11)10(6-14(15)16)12-3-5-18-7-9-2-4-17-13-9/h2,4,6,8,12H,3,5,7,11H2,1H3
InChIKeyWHTZVNLFLVAAOC-UHFFFAOYSA-N
XLogP0.96
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-nitro-2-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]but-1-ene-2,3-diamine 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 1-nitro-2-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]but-1-ene-2,3-diamine?
The IUPAC name of 1-nitro-2-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]but-1-ene-2,3-diamine (CID 70578236) is 1-nitro-2-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]but-1-ene-2,3-diamine.
What is the SMILES notation for 1-nitro-2-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]but-1-ene-2,3-diamine?
The canonical SMILES for 1-nitro-2-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]but-1-ene-2,3-diamine is CC(N)C(=C[N+](=O)[O-])NCCSCc1ccon1.
What is the InChIKey of 1-nitro-2-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]but-1-ene-2,3-diamine?
The InChIKey is WHTZVNLFLVAAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-8(11)10(6-14(15)16)12-3-5-18-7-9-2-4-17-13-9/h2,4,6,8,12H,3,5,7,11H2,1H3.
What are the key properties of 1-nitro-2-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]but-1-ene-2,3-diamine?
1-nitro-2-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]but-1-ene-2,3-diamine has a molecular weight of 272.33 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]but-1-ene-2,3-diamine is sourced from PubChem (CID 70578236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).