1-cyano-3-[[(2S,5R)-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine

C11H16N6O — CID 10037650

IUPAC1-cyano-3-[[(2S,5R)-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NC[C@@H]1CC[C@H](c2cnc[nH]2)O1
InChIInChI=1S/C11H16N6O/c1-13-11(16-6-12)15-4-8-2-3-10(18-8)9-5-14-7-17-9/h5,7-8,10H,2-4H2,1H3,(H,14,17)(H2,13,15,16)/t8-,10+/m0/s1
InChIKeyCCOQWVUQXNRKKP-WCBMZHEXSA-N
MW248.29 g/mol
LogP0.28
Rot. Bonds3

About 1-cyano-3-[[(2S,5R)-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine

1-cyano-3-[[(2S,5R)-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine (PubChem CID 10037650) has the molecular formula C11H16N6O and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-cyano-3-[[(2S,5R)-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[[(2S,5R)-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine
PubChem CID10037650
Molecular FormulaC11H16N6O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name1-cyano-3-[[(2S,5R)-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NC[C@@H]1CC[C@H](c2cnc[nH]2)O1
InChIInChI=1S/C11H16N6O/c1-13-11(16-6-12)15-4-8-2-3-10(18-8)9-5-14-7-17-9/h5,7-8,10H,2-4H2,1H3,(H,14,17)(H2,13,15,16)/t8-,10+/m0/s1
InChIKeyCCOQWVUQXNRKKP-WCBMZHEXSA-N
XLogP0.28
TPSA98.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[[(2S,5R)-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[[(2S,5R)-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine (CID 10037650) is 1-cyano-3-[[(2S,5R)-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[[(2S,5R)-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[[(2S,5R)-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine is C/N=C(\NC#N)NC[C@@H]1CC[C@H](c2cnc[nH]2)O1.
What is the InChIKey of 1-cyano-3-[[(2S,5R)-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine?
The InChIKey is CCOQWVUQXNRKKP-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H16N6O/c1-13-11(16-6-12)15-4-8-2-3-10(18-8)9-5-14-7-17-9/h5,7-8,10H,2-4H2,1H3,(H,14,17)(H2,13,15,16)/t8-,10+/m0/s1.
What are the key properties of 1-cyano-3-[[(2S,5R)-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine?
1-cyano-3-[[(2S,5R)-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine has a molecular weight of 248.29 g/mol, XLogP of 0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[[(2S,5R)-5-(1H-imidazol-5-yl)oxolan-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 10037650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).