(3,5-dimethyl-1,2-oxazol-4-yl)methyl carbamimidoselenoate;hydrochloride

C7H12ClN3OSe — CID 127031360

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl carbamimidoselenoate;hydrochloride
SMILESCl.[H]/N=C(\N)[Se]Cc1c(C)noc1C
InChIInChI=1S/C7H11N3OSe.ClH/c1-4-6(3-12-7(8)9)5(2)11-10-4;/h3H2,1-2H3,(H3,8,9);1H
InChIKeyXTTPSAYNTQZOJW-UHFFFAOYSA-N
MW268.61 g/mol
LogP0.81
Rot. Bonds3

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl carbamimidoselenoate;hydrochloride

(3,5-dimethyl-1,2-oxazol-4-yl)methyl carbamimidoselenoate;hydrochloride (PubChem CID 127031360) has the molecular formula C7H12ClN3OSe and a molecular weight of 268.61 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl carbamimidoselenoate;hydrochloride.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl carbamimidoselenoate;hydrochloride
PubChem CID127031360
Molecular FormulaC7H12ClN3OSe
Molecular Weight268.61 g/mol
Exact Mass268.98
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl carbamimidoselenoate;hydrochloride
SMILESCl.[H]/N=C(\N)[Se]Cc1c(C)noc1C
InChIInChI=1S/C7H11N3OSe.ClH/c1-4-6(3-12-7(8)9)5(2)11-10-4;/h3H2,1-2H3,(H3,8,9);1H
InChIKeyXTTPSAYNTQZOJW-UHFFFAOYSA-N
XLogP0.81
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.61
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,4,5-Trimethylisoxazole
CID 25375
Isoxazole, 4-(chloromethyl)-3,5-dimethyl-
CID 88246
4-Ethynyl-3,5-dimethyl-1,2-oxazole
CID 53426609
2-(Dimethyl-1,2-oxazol-4-yl)ethan-1-amine
CID 2758570
3,5-Dimethylisoxazole-4-carbonitrile
CID 2776140
(Dimethyl-1,2-oxazol-4-yl)methanamine
CID 11018874
2-(Dimethyl-1,2-oxazol-4-yl)acetonitrile
CID 13792858
2-(3,5-Dimethyl-1,2-oxazol-4-yl)ethane-1-thiol
CID 25219629
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl selenocyanate
CID 134153821
4-(Bromomethyl)-3,5-dimethyl-1,2-oxazole
CID 12793289
alpha,3,5-Trimethyl-4-isoxazolemethanamine
CID 23006348
N,3,5-Trimethyl-4-isoxazolemethanamine
CID 23006353

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl carbamimidoselenoate;hydrochloride?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl carbamimidoselenoate;hydrochloride (CID 127031360) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl carbamimidoselenoate;hydrochloride.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl carbamimidoselenoate;hydrochloride?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl carbamimidoselenoate;hydrochloride is Cl.[H]/N=C(\N)[Se]Cc1c(C)noc1C.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl carbamimidoselenoate;hydrochloride?
The InChIKey is XTTPSAYNTQZOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OSe.ClH/c1-4-6(3-12-7(8)9)5(2)11-10-4;/h3H2,1-2H3,(H3,8,9);1H.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl carbamimidoselenoate;hydrochloride?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl carbamimidoselenoate;hydrochloride has a molecular weight of 268.61 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl carbamimidoselenoate;hydrochloride is sourced from PubChem (CID 127031360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).