trans-(1R,3R)-2,2-dimethoxy-3-methylcyclobutane-1-carbonitrile

C8H13NO2 — CID 71408381

IUPACtrans-(1R,3R)-2,2-dimethoxy-3-methylcyclobutane-1-carbonitrile
SMILESCOC1(OC)[C@H](C)C[C@@H]1C#N
InChIInChI=1S/C8H13NO2/c1-6-4-7(5-9)8(6,10-2)11-3/h6-7H,4H2,1-3H3/t6-,7-/m1/s1
InChIKeyMHLHXBCFHRFLLO-RNFRBKRXSA-N
MW155.20 g/mol
LogP1.16
Rot. Bonds2

About trans-(1R,3R)-2,2-dimethoxy-3-methylcyclobutane-1-carbonitrile

trans-(1R,3R)-2,2-dimethoxy-3-methylcyclobutane-1-carbonitrile (PubChem CID 71408381) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dimethoxy-3-methylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1R,3R)-2,2-dimethoxy-3-methylcyclobutane-1-carbonitrile
PubChem CID71408381
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Nametrans-(1R,3R)-2,2-dimethoxy-3-methylcyclobutane-1-carbonitrile
SMILESCOC1(OC)[C@H](C)C[C@@H]1C#N
InChIInChI=1S/C8H13NO2/c1-6-4-7(5-9)8(6,10-2)11-3/h6-7H,4H2,1-3H3/t6-,7-/m1/s1
InChIKeyMHLHXBCFHRFLLO-RNFRBKRXSA-N
XLogP1.16
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-2,2-dimethoxy-3-methylcyclobutane-1-carbonitrile?
The IUPAC name of trans-(1R,3R)-2,2-dimethoxy-3-methylcyclobutane-1-carbonitrile (CID 71408381) is trans-(1R,3R)-2,2-dimethoxy-3-methylcyclobutane-1-carbonitrile.
What is the SMILES notation for trans-(1R,3R)-2,2-dimethoxy-3-methylcyclobutane-1-carbonitrile?
The canonical SMILES for trans-(1R,3R)-2,2-dimethoxy-3-methylcyclobutane-1-carbonitrile is COC1(OC)[C@H](C)C[C@@H]1C#N.
What is the InChIKey of trans-(1R,3R)-2,2-dimethoxy-3-methylcyclobutane-1-carbonitrile?
The InChIKey is MHLHXBCFHRFLLO-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H13NO2/c1-6-4-7(5-9)8(6,10-2)11-3/h6-7H,4H2,1-3H3/t6-,7-/m1/s1.
What are the key properties of trans-(1R,3R)-2,2-dimethoxy-3-methylcyclobutane-1-carbonitrile?
trans-(1R,3R)-2,2-dimethoxy-3-methylcyclobutane-1-carbonitrile has a molecular weight of 155.20 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-2,2-dimethoxy-3-methylcyclobutane-1-carbonitrile is sourced from PubChem (CID 71408381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).