(Z)-1-N-methyl-2-nitro-1-N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethene-1,1-diamine

C9H14N4O3S — CID 20550195

IUPAC(Z)-1-N-methyl-2-nitro-1-N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
SMILESCN/C(=C/[N+](=O)[O-])NCCSCc1ccon1
InChIInChI=1S/C9H14N4O3S/c1-10-9(6-13(14)15)11-3-5-17-7-8-2-4-16-12-8/h2,4,6,10-11H,3,5,7H2,1H3/b9-6-
InChIKeyANMJKWMCGRPRCR-TWGQIWQCSA-N
MW258.30 g/mol
LogP0.79
Rot. Bonds8

About (Z)-1-N-methyl-2-nitro-1-N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethene-1,1-diamine

(Z)-1-N-methyl-2-nitro-1-N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethene-1,1-diamine (PubChem CID 20550195) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is (Z)-1-N-methyl-2-nitro-1-N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethene-1,1-diamine.

Molecular Properties

Compound Name(Z)-1-N-methyl-2-nitro-1-N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
PubChem CID20550195
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name(Z)-1-N-methyl-2-nitro-1-N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
SMILESCN/C(=C/[N+](=O)[O-])NCCSCc1ccon1
InChIInChI=1S/C9H14N4O3S/c1-10-9(6-13(14)15)11-3-5-17-7-8-2-4-16-12-8/h2,4,6,10-11H,3,5,7H2,1H3/b9-6-
InChIKeyANMJKWMCGRPRCR-TWGQIWQCSA-N
XLogP0.79
TPSA93.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.79
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-methyl-2-nitro-1-N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethene-1,1-diamine?
The IUPAC name of (Z)-1-N-methyl-2-nitro-1-N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethene-1,1-diamine (CID 20550195) is (Z)-1-N-methyl-2-nitro-1-N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethene-1,1-diamine.
What is the SMILES notation for (Z)-1-N-methyl-2-nitro-1-N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethene-1,1-diamine?
The canonical SMILES for (Z)-1-N-methyl-2-nitro-1-N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethene-1,1-diamine is CN/C(=C/[N+](=O)[O-])NCCSCc1ccon1.
What is the InChIKey of (Z)-1-N-methyl-2-nitro-1-N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethene-1,1-diamine?
The InChIKey is ANMJKWMCGRPRCR-TWGQIWQCSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-10-9(6-13(14)15)11-3-5-17-7-8-2-4-16-12-8/h2,4,6,10-11H,3,5,7H2,1H3/b9-6-.
What are the key properties of (Z)-1-N-methyl-2-nitro-1-N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethene-1,1-diamine?
(Z)-1-N-methyl-2-nitro-1-N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethene-1,1-diamine has a molecular weight of 258.30 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-methyl-2-nitro-1-N'-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]ethene-1,1-diamine is sourced from PubChem (CID 20550195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).