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

C10H16N4O3S — CID 20550144

IUPAC(Z)-1-N-methyl-2-nitro-1-N'-[3-(1,2-oxazol-3-ylmethylsulfanyl)propyl]ethene-1,1-diamine
SMILESCN/C(=C/[N+](=O)[O-])NCCCSCc1ccon1
InChIInChI=1S/C10H16N4O3S/c1-11-10(7-14(15)16)12-4-2-6-18-8-9-3-5-17-13-9/h3,5,7,11-12H,2,4,6,8H2,1H3/b10-7-
InChIKeyAHKWKYVSXDQXQT-YFHOEESVSA-N
MW272.33 g/mol
LogP1.18
Rot. Bonds9

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

(Z)-1-N-methyl-2-nitro-1-N'-[3-(1,2-oxazol-3-ylmethylsulfanyl)propyl]ethene-1,1-diamine (PubChem CID 20550144) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is (Z)-1-N-methyl-2-nitro-1-N'-[3-(1,2-oxazol-3-ylmethylsulfanyl)propyl]ethene-1,1-diamine.

Molecular Properties

Compound Name(Z)-1-N-methyl-2-nitro-1-N'-[3-(1,2-oxazol-3-ylmethylsulfanyl)propyl]ethene-1,1-diamine
PubChem CID20550144
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name(Z)-1-N-methyl-2-nitro-1-N'-[3-(1,2-oxazol-3-ylmethylsulfanyl)propyl]ethene-1,1-diamine
SMILESCN/C(=C/[N+](=O)[O-])NCCCSCc1ccon1
InChIInChI=1S/C10H16N4O3S/c1-11-10(7-14(15)16)12-4-2-6-18-8-9-3-5-17-13-9/h3,5,7,11-12H,2,4,6,8H2,1H3/b10-7-
InChIKeyAHKWKYVSXDQXQT-YFHOEESVSA-N
XLogP1.18
TPSA93.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.18
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'-[3-(1,2-oxazol-3-ylmethylsulfanyl)propyl]ethene-1,1-diamine?
The IUPAC name of (Z)-1-N-methyl-2-nitro-1-N'-[3-(1,2-oxazol-3-ylmethylsulfanyl)propyl]ethene-1,1-diamine (CID 20550144) is (Z)-1-N-methyl-2-nitro-1-N'-[3-(1,2-oxazol-3-ylmethylsulfanyl)propyl]ethene-1,1-diamine.
What is the SMILES notation for (Z)-1-N-methyl-2-nitro-1-N'-[3-(1,2-oxazol-3-ylmethylsulfanyl)propyl]ethene-1,1-diamine?
The canonical SMILES for (Z)-1-N-methyl-2-nitro-1-N'-[3-(1,2-oxazol-3-ylmethylsulfanyl)propyl]ethene-1,1-diamine is CN/C(=C/[N+](=O)[O-])NCCCSCc1ccon1.
What is the InChIKey of (Z)-1-N-methyl-2-nitro-1-N'-[3-(1,2-oxazol-3-ylmethylsulfanyl)propyl]ethene-1,1-diamine?
The InChIKey is AHKWKYVSXDQXQT-YFHOEESVSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-11-10(7-14(15)16)12-4-2-6-18-8-9-3-5-17-13-9/h3,5,7,11-12H,2,4,6,8H2,1H3/b10-7-.
What are the key properties of (Z)-1-N-methyl-2-nitro-1-N'-[3-(1,2-oxazol-3-ylmethylsulfanyl)propyl]ethene-1,1-diamine?
(Z)-1-N-methyl-2-nitro-1-N'-[3-(1,2-oxazol-3-ylmethylsulfanyl)propyl]ethene-1,1-diamine has a molecular weight of 272.33 g/mol, XLogP of 1.18, 9 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'-[3-(1,2-oxazol-3-ylmethylsulfanyl)propyl]ethene-1,1-diamine is sourced from PubChem (CID 20550144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).