1-N'-[2-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethane-1,1-diamine

C9H15BrN4O3S — CID 57041292

IUPAC1-N'-[2-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethane-1,1-diamine
SMILESCNC(C[N+](=O)[O-])NCCSCc1cc(Br)no1
InChIInChI=1S/C9H15BrN4O3S/c1-11-9(5-14(15)16)12-2-3-18-6-7-4-8(10)13-17-7/h4,9,11-12H,2-3,5-6H2,1H3
InChIKeyXBFVNOSJWFLRLS-UHFFFAOYSA-N
MW339.22 g/mol
LogP1.08
Rot. Bonds9

About 1-N'-[2-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethane-1,1-diamine

1-N'-[2-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethane-1,1-diamine (PubChem CID 57041292) has the molecular formula C9H15BrN4O3S and a molecular weight of 339.22 g/mol. Its IUPAC name is 1-N'-[2-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-[2-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethane-1,1-diamine
PubChem CID57041292
Molecular FormulaC9H15BrN4O3S
Molecular Weight339.22 g/mol
Exact Mass338.00
IUPAC Name1-N'-[2-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethane-1,1-diamine
SMILESCNC(C[N+](=O)[O-])NCCSCc1cc(Br)no1
InChIInChI=1S/C9H15BrN4O3S/c1-11-9(5-14(15)16)12-2-3-18-6-7-4-8(10)13-17-7/h4,9,11-12H,2-3,5-6H2,1H3
InChIKeyXBFVNOSJWFLRLS-UHFFFAOYSA-N
XLogP1.08
TPSA93.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 1-N'-[2-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethane-1,1-diamine?
The IUPAC name of 1-N'-[2-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethane-1,1-diamine (CID 57041292) is 1-N'-[2-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethane-1,1-diamine.
What is the SMILES notation for 1-N'-[2-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethane-1,1-diamine?
The canonical SMILES for 1-N'-[2-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethane-1,1-diamine is CNC(C[N+](=O)[O-])NCCSCc1cc(Br)no1.
What is the InChIKey of 1-N'-[2-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethane-1,1-diamine?
The InChIKey is XBFVNOSJWFLRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4O3S/c1-11-9(5-14(15)16)12-2-3-18-6-7-4-8(10)13-17-7/h4,9,11-12H,2-3,5-6H2,1H3.
What are the key properties of 1-N'-[2-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethane-1,1-diamine?
1-N'-[2-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethane-1,1-diamine has a molecular weight of 339.22 g/mol, XLogP of 1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[2-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethane-1,1-diamine is sourced from PubChem (CID 57041292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).