[(1S,3R)-3-(isocyanatomethyl)cyclohexyl] N-cyanomethanimidate

C10H13N3O2 — CID 58133159

IUPAC[(1S,3R)-3-(isocyanatomethyl)cyclohexyl] N-cyanomethanimidate
SMILESN#C/N=C/O[C@H]1CCC[C@@H](CN=C=O)C1
InChIInChI=1S/C10H13N3O2/c11-6-13-8-15-10-3-1-2-9(4-10)5-12-7-14/h8-10H,1-5H2/b13-8+/t9-,10+/m1/s1
InChIKeyAJUASDWBPVJMMC-OANFAPKHSA-N
MW207.23 g/mol
LogP1.41
Rot. Bonds4

About [(1S,3R)-3-(isocyanatomethyl)cyclohexyl] N-cyanomethanimidate

[(1S,3R)-3-(isocyanatomethyl)cyclohexyl] N-cyanomethanimidate (PubChem CID 58133159) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is [(1S,3R)-3-(isocyanatomethyl)cyclohexyl] N-cyanomethanimidate.

Molecular Properties

Compound Name[(1S,3R)-3-(isocyanatomethyl)cyclohexyl] N-cyanomethanimidate
PubChem CID58133159
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name[(1S,3R)-3-(isocyanatomethyl)cyclohexyl] N-cyanomethanimidate
SMILESN#C/N=C/O[C@H]1CCC[C@@H](CN=C=O)C1
InChIInChI=1S/C10H13N3O2/c11-6-13-8-15-10-3-1-2-9(4-10)5-12-7-14/h8-10H,1-5H2/b13-8+/t9-,10+/m1/s1
InChIKeyAJUASDWBPVJMMC-OANFAPKHSA-N
XLogP1.41
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(isocyanatomethyl)cyclohexyl] N-cyanomethanimidate?
The IUPAC name of [(1S,3R)-3-(isocyanatomethyl)cyclohexyl] N-cyanomethanimidate (CID 58133159) is [(1S,3R)-3-(isocyanatomethyl)cyclohexyl] N-cyanomethanimidate.
What is the SMILES notation for [(1S,3R)-3-(isocyanatomethyl)cyclohexyl] N-cyanomethanimidate?
The canonical SMILES for [(1S,3R)-3-(isocyanatomethyl)cyclohexyl] N-cyanomethanimidate is N#C/N=C/O[C@H]1CCC[C@@H](CN=C=O)C1.
What is the InChIKey of [(1S,3R)-3-(isocyanatomethyl)cyclohexyl] N-cyanomethanimidate?
The InChIKey is AJUASDWBPVJMMC-OANFAPKHSA-N. The full InChI is InChI=1S/C10H13N3O2/c11-6-13-8-15-10-3-1-2-9(4-10)5-12-7-14/h8-10H,1-5H2/b13-8+/t9-,10+/m1/s1.
What are the key properties of [(1S,3R)-3-(isocyanatomethyl)cyclohexyl] N-cyanomethanimidate?
[(1S,3R)-3-(isocyanatomethyl)cyclohexyl] N-cyanomethanimidate has a molecular weight of 207.23 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(isocyanatomethyl)cyclohexyl] N-cyanomethanimidate is sourced from PubChem (CID 58133159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).