methyl 4-carbamoyl-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate

C10H11N5O5 — CID 68926139

IUPACmethyl 4-carbamoyl-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate
SMILESCOC(=O)C1c2nn(C(N)=O)cc2C2CN1C(=O)N2O
InChIInChI=1S/C10H11N5O5/c1-20-8(16)7-6-4(2-14(12-6)9(11)17)5-3-13(7)10(18)15(5)19/h2,5,7,19H,3H2,1H3,(H2,11,17)
InChIKeyDSUWHTQNNNTKFK-UHFFFAOYSA-N
MW281.23 g/mol
LogP-0.79
Rot. Bonds1

About methyl 4-carbamoyl-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate

methyl 4-carbamoyl-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate (PubChem CID 68926139) has the molecular formula C10H11N5O5 and a molecular weight of 281.23 g/mol. Its IUPAC name is methyl 4-carbamoyl-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-carbamoyl-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate
PubChem CID68926139
Molecular FormulaC10H11N5O5
Molecular Weight281.23 g/mol
Exact Mass281.08
IUPAC Namemethyl 4-carbamoyl-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate
SMILESCOC(=O)C1c2nn(C(N)=O)cc2C2CN1C(=O)N2O
InChIInChI=1S/C10H11N5O5/c1-20-8(16)7-6-4(2-14(12-6)9(11)17)5-3-13(7)10(18)15(5)19/h2,5,7,19H,3H2,1H3,(H2,11,17)
InChIKeyDSUWHTQNNNTKFK-UHFFFAOYSA-N
XLogP-0.79
TPSA130.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-carbamoyl-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate?
The IUPAC name of methyl 4-carbamoyl-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate (CID 68926139) is methyl 4-carbamoyl-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate.
What is the SMILES notation for methyl 4-carbamoyl-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate?
The canonical SMILES for methyl 4-carbamoyl-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate is COC(=O)C1c2nn(C(N)=O)cc2C2CN1C(=O)N2O.
What is the InChIKey of methyl 4-carbamoyl-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate?
The InChIKey is DSUWHTQNNNTKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O5/c1-20-8(16)7-6-4(2-14(12-6)9(11)17)5-3-13(7)10(18)15(5)19/h2,5,7,19H,3H2,1H3,(H2,11,17).
What are the key properties of methyl 4-carbamoyl-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate?
methyl 4-carbamoyl-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate has a molecular weight of 281.23 g/mol, XLogP of -0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbamoyl-10-hydroxy-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate is sourced from PubChem (CID 68926139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).