1-methyl-2-(1-nitroethyl)imidazole;thiocyanic acid

C7H10N4O2S — CID 175975512

IUPAC1-methyl-2-(1-nitroethyl)imidazole;thiocyanic acid
SMILESCC(c1nccn1C)[N+](=O)[O-].N#CS
InChIInChI=1S/C6H9N3O2.CHNS/c1-5(9(10)11)6-7-3-4-8(6)2;2-1-3/h3-5H,1-2H3;3H
InChIKeyDWOGTXXYZQOLBA-UHFFFAOYSA-N
MW214.25 g/mol
LogP1.16
Rot. Bonds2

About 1-methyl-2-(1-nitroethyl)imidazole;thiocyanic acid

1-methyl-2-(1-nitroethyl)imidazole;thiocyanic acid (PubChem CID 175975512) has the molecular formula C7H10N4O2S and a molecular weight of 214.25 g/mol. Its IUPAC name is 1-methyl-2-(1-nitroethyl)imidazole;thiocyanic acid.

Molecular Properties

Compound Name1-methyl-2-(1-nitroethyl)imidazole;thiocyanic acid
PubChem CID175975512
Molecular FormulaC7H10N4O2S
Molecular Weight214.25 g/mol
Exact Mass214.05
IUPAC Name1-methyl-2-(1-nitroethyl)imidazole;thiocyanic acid
SMILESCC(c1nccn1C)[N+](=O)[O-].N#CS
InChIInChI=1S/C6H9N3O2.CHNS/c1-5(9(10)11)6-7-3-4-8(6)2;2-1-3/h3-5H,1-2H3;3H
InChIKeyDWOGTXXYZQOLBA-UHFFFAOYSA-N
XLogP1.16
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(1-nitroethyl)imidazole;thiocyanic acid?
The IUPAC name of 1-methyl-2-(1-nitroethyl)imidazole;thiocyanic acid (CID 175975512) is 1-methyl-2-(1-nitroethyl)imidazole;thiocyanic acid.
What is the SMILES notation for 1-methyl-2-(1-nitroethyl)imidazole;thiocyanic acid?
The canonical SMILES for 1-methyl-2-(1-nitroethyl)imidazole;thiocyanic acid is CC(c1nccn1C)[N+](=O)[O-].N#CS.
What is the InChIKey of 1-methyl-2-(1-nitroethyl)imidazole;thiocyanic acid?
The InChIKey is DWOGTXXYZQOLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2.CHNS/c1-5(9(10)11)6-7-3-4-8(6)2;2-1-3/h3-5H,1-2H3;3H.
What are the key properties of 1-methyl-2-(1-nitroethyl)imidazole;thiocyanic acid?
1-methyl-2-(1-nitroethyl)imidazole;thiocyanic acid has a molecular weight of 214.25 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(1-nitroethyl)imidazole;thiocyanic acid is sourced from PubChem (CID 175975512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).