[(3S,6Z)-6-(cyanomethylidene)oxan-3-yl]carbamic acid

C8H10N2O3 — CID 118484488

IUPAC[(3S,6Z)-6-(cyanomethylidene)oxan-3-yl]carbamic acid
SMILESN#C/C=C1/CC[C@H](NC(=O)O)CO1
InChIInChI=1S/C8H10N2O3/c9-4-3-7-2-1-6(5-13-7)10-8(11)12/h3,6,10H,1-2,5H2,(H,11,12)/b7-3-/t6-/m0/s1
InChIKeyOUBPUBPIRLKLJI-PJGJZCPTSA-N
MW182.18 g/mol
LogP0.84
Rot. Bonds1

About [(3S,6Z)-6-(cyanomethylidene)oxan-3-yl]carbamic acid

[(3S,6Z)-6-(cyanomethylidene)oxan-3-yl]carbamic acid (PubChem CID 118484488) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is [(3S,6Z)-6-(cyanomethylidene)oxan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,6Z)-6-(cyanomethylidene)oxan-3-yl]carbamic acid
PubChem CID118484488
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name[(3S,6Z)-6-(cyanomethylidene)oxan-3-yl]carbamic acid
SMILESN#C/C=C1/CC[C@H](NC(=O)O)CO1
InChIInChI=1S/C8H10N2O3/c9-4-3-7-2-1-6(5-13-7)10-8(11)12/h3,6,10H,1-2,5H2,(H,11,12)/b7-3-/t6-/m0/s1
InChIKeyOUBPUBPIRLKLJI-PJGJZCPTSA-N
XLogP0.84
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,6Z)-6-(cyanomethylidene)oxan-3-yl]carbamic acid?
The IUPAC name of [(3S,6Z)-6-(cyanomethylidene)oxan-3-yl]carbamic acid (CID 118484488) is [(3S,6Z)-6-(cyanomethylidene)oxan-3-yl]carbamic acid.
What is the SMILES notation for [(3S,6Z)-6-(cyanomethylidene)oxan-3-yl]carbamic acid?
The canonical SMILES for [(3S,6Z)-6-(cyanomethylidene)oxan-3-yl]carbamic acid is N#C/C=C1/CC[C@H](NC(=O)O)CO1.
What is the InChIKey of [(3S,6Z)-6-(cyanomethylidene)oxan-3-yl]carbamic acid?
The InChIKey is OUBPUBPIRLKLJI-PJGJZCPTSA-N. The full InChI is InChI=1S/C8H10N2O3/c9-4-3-7-2-1-6(5-13-7)10-8(11)12/h3,6,10H,1-2,5H2,(H,11,12)/b7-3-/t6-/m0/s1.
What are the key properties of [(3S,6Z)-6-(cyanomethylidene)oxan-3-yl]carbamic acid?
[(3S,6Z)-6-(cyanomethylidene)oxan-3-yl]carbamic acid has a molecular weight of 182.18 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6Z)-6-(cyanomethylidene)oxan-3-yl]carbamic acid is sourced from PubChem (CID 118484488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).