(1S,7R)-N-hydroxy-N',5-dimethyl-9-oxo-4,5,8-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide

C11H15N5O2 — CID 146626466

IUPAC(1S,7R)-N-hydroxy-N',5-dimethyl-9-oxo-4,5,8-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide
SMILESC/N=C(\NO)[C@H]1c2c(cnn2C)[C@@H]2CC(=O)N1C2
InChIInChI=1S/C11H15N5O2/c1-12-11(14-18)10-9-7(4-13-15(9)2)6-3-8(17)16(10)5-6/h4,6,10,18H,3,5H2,1-2H3,(H,12,14)/t6-,10-/m1/s1
InChIKeyFYHKHYZXOMAMBX-LHLIQPBNSA-N
MW249.27 g/mol
LogP-0.20
Rot. Bonds1

About (1S,7R)-N-hydroxy-N',5-dimethyl-9-oxo-4,5,8-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide

(1S,7R)-N-hydroxy-N',5-dimethyl-9-oxo-4,5,8-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide (PubChem CID 146626466) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is (1S,7R)-N-hydroxy-N',5-dimethyl-9-oxo-4,5,8-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide.

Molecular Properties

Compound Name(1S,7R)-N-hydroxy-N',5-dimethyl-9-oxo-4,5,8-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide
PubChem CID146626466
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name(1S,7R)-N-hydroxy-N',5-dimethyl-9-oxo-4,5,8-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide
SMILESC/N=C(\NO)[C@H]1c2c(cnn2C)[C@@H]2CC(=O)N1C2
InChIInChI=1S/C11H15N5O2/c1-12-11(14-18)10-9-7(4-13-15(9)2)6-3-8(17)16(10)5-6/h4,6,10,18H,3,5H2,1-2H3,(H,12,14)/t6-,10-/m1/s1
InChIKeyFYHKHYZXOMAMBX-LHLIQPBNSA-N
XLogP-0.20
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (1S,7R)-N-hydroxy-N',5-dimethyl-9-oxo-4,5,8-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide?
The IUPAC name of (1S,7R)-N-hydroxy-N',5-dimethyl-9-oxo-4,5,8-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide (CID 146626466) is (1S,7R)-N-hydroxy-N',5-dimethyl-9-oxo-4,5,8-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide.
What is the SMILES notation for (1S,7R)-N-hydroxy-N',5-dimethyl-9-oxo-4,5,8-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide?
The canonical SMILES for (1S,7R)-N-hydroxy-N',5-dimethyl-9-oxo-4,5,8-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide is C/N=C(\NO)[C@H]1c2c(cnn2C)[C@@H]2CC(=O)N1C2.
What is the InChIKey of (1S,7R)-N-hydroxy-N',5-dimethyl-9-oxo-4,5,8-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide?
The InChIKey is FYHKHYZXOMAMBX-LHLIQPBNSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-12-11(14-18)10-9-7(4-13-15(9)2)6-3-8(17)16(10)5-6/h4,6,10,18H,3,5H2,1-2H3,(H,12,14)/t6-,10-/m1/s1.
What are the key properties of (1S,7R)-N-hydroxy-N',5-dimethyl-9-oxo-4,5,8-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide?
(1S,7R)-N-hydroxy-N',5-dimethyl-9-oxo-4,5,8-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide has a molecular weight of 249.27 g/mol, XLogP of -0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-N-hydroxy-N',5-dimethyl-9-oxo-4,5,8-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboximidamide is sourced from PubChem (CID 146626466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).