N'-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]-N-cyanoethanimidamide

C10H15N3O2 — CID 175891812

IUPACN'-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]-N-cyanoethanimidamide
SMILESC/C(=N\C[C@H]1CO[C@H]2OCC[C@@H]12)NC#N
InChIInChI=1S/C10H15N3O2/c1-7(13-6-11)12-4-8-5-15-10-9(8)2-3-14-10/h8-10H,2-5H2,1H3,(H,12,13)/t8-,9-,10+/m0/s1
InChIKeyGKDYPBKMZAGZCN-LPEHRKFASA-N
MW209.25 g/mol
LogP0.48
Rot. Bonds2

About N'-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]-N-cyanoethanimidamide

N'-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]-N-cyanoethanimidamide (PubChem CID 175891812) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is N'-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]-N-cyanoethanimidamide.

Molecular Properties

Compound NameN'-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]-N-cyanoethanimidamide
PubChem CID175891812
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC NameN'-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]-N-cyanoethanimidamide
SMILESC/C(=N\C[C@H]1CO[C@H]2OCC[C@@H]12)NC#N
InChIInChI=1S/C10H15N3O2/c1-7(13-6-11)12-4-8-5-15-10-9(8)2-3-14-10/h8-10H,2-5H2,1H3,(H,12,13)/t8-,9-,10+/m0/s1
InChIKeyGKDYPBKMZAGZCN-LPEHRKFASA-N
XLogP0.48
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.48
H-Bond Donors ≤ 51
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 N'-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]-N-cyanoethanimidamide?
The IUPAC name of N'-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]-N-cyanoethanimidamide (CID 175891812) is N'-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]-N-cyanoethanimidamide.
What is the SMILES notation for N'-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]-N-cyanoethanimidamide?
The canonical SMILES for N'-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]-N-cyanoethanimidamide is C/C(=N\C[C@H]1CO[C@H]2OCC[C@@H]12)NC#N.
What is the InChIKey of N'-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]-N-cyanoethanimidamide?
The InChIKey is GKDYPBKMZAGZCN-LPEHRKFASA-N. The full InChI is InChI=1S/C10H15N3O2/c1-7(13-6-11)12-4-8-5-15-10-9(8)2-3-14-10/h8-10H,2-5H2,1H3,(H,12,13)/t8-,9-,10+/m0/s1.
What are the key properties of N'-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]-N-cyanoethanimidamide?
N'-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]-N-cyanoethanimidamide has a molecular weight of 209.25 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]methyl]-N-cyanoethanimidamide is sourced from PubChem (CID 175891812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).