methyl 2-[(5-nitro-1H-imidazol-4-yl)sulfanyl]acetate

C6H7N3O4S — CID 14631979

IUPACmethyl 2-[(5-nitro-1H-imidazol-4-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O4S/c1-13-4(10)2-14-6-5(9(11)12)7-3-8-6/h3H,2H2,1H3,(H,7,8)
InChIKeyKAURFWNXORBNOB-UHFFFAOYSA-N
MW217.21 g/mol
LogP0.58
Rot. Bonds4

About methyl 2-[(5-nitro-1H-imidazol-4-yl)sulfanyl]acetate

methyl 2-[(5-nitro-1H-imidazol-4-yl)sulfanyl]acetate (PubChem CID 14631979) has the molecular formula C6H7N3O4S and a molecular weight of 217.21 g/mol. Its IUPAC name is methyl 2-[(5-nitro-1H-imidazol-4-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-nitro-1H-imidazol-4-yl)sulfanyl]acetate
PubChem CID14631979
Molecular FormulaC6H7N3O4S
Molecular Weight217.21 g/mol
Exact Mass217.02
IUPAC Namemethyl 2-[(5-nitro-1H-imidazol-4-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc[nH]c1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O4S/c1-13-4(10)2-14-6-5(9(11)12)7-3-8-6/h3H,2H2,1H3,(H,7,8)
InChIKeyKAURFWNXORBNOB-UHFFFAOYSA-N
XLogP0.58
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 methyl 2-[(5-nitro-1H-imidazol-4-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(5-nitro-1H-imidazol-4-yl)sulfanyl]acetate (CID 14631979) is methyl 2-[(5-nitro-1H-imidazol-4-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(5-nitro-1H-imidazol-4-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(5-nitro-1H-imidazol-4-yl)sulfanyl]acetate is COC(=O)CSc1nc[nH]c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(5-nitro-1H-imidazol-4-yl)sulfanyl]acetate?
The InChIKey is KAURFWNXORBNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4S/c1-13-4(10)2-14-6-5(9(11)12)7-3-8-6/h3H,2H2,1H3,(H,7,8).
What are the key properties of methyl 2-[(5-nitro-1H-imidazol-4-yl)sulfanyl]acetate?
methyl 2-[(5-nitro-1H-imidazol-4-yl)sulfanyl]acetate has a molecular weight of 217.21 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-nitro-1H-imidazol-4-yl)sulfanyl]acetate is sourced from PubChem (CID 14631979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).