trans-(2S,3S)-2,3-diisocyanato-1,1-dimethylcyclopropane

C7H8N2O2 — CID 131167739

IUPACtrans-(2S,3S)-2,3-diisocyanato-1,1-dimethylcyclopropane
SMILESCC1(C)[C@H](N=C=O)[C@H]1N=C=O
InChIInChI=1S/C7H8N2O2/c1-7(2)5(8-3-10)6(7)9-4-11/h5-6H,1-2H3/t5-,6-/m1/s1
InChIKeyVJQIFWYDEXDCQS-PHDIDXHHSA-N
MW152.15 g/mol
LogP0.44
Rot. Bonds2

About trans-(2S,3S)-2,3-diisocyanato-1,1-dimethylcyclopropane

trans-(2S,3S)-2,3-diisocyanato-1,1-dimethylcyclopropane (PubChem CID 131167739) has the molecular formula C7H8N2O2 and a molecular weight of 152.15 g/mol. Its IUPAC name is trans-(2S,3S)-2,3-diisocyanato-1,1-dimethylcyclopropane.

Molecular Properties

Compound Nametrans-(2S,3S)-2,3-diisocyanato-1,1-dimethylcyclopropane
PubChem CID131167739
Molecular FormulaC7H8N2O2
Molecular Weight152.15 g/mol
Exact Mass152.06
IUPAC Nametrans-(2S,3S)-2,3-diisocyanato-1,1-dimethylcyclopropane
SMILESCC1(C)[C@H](N=C=O)[C@H]1N=C=O
InChIInChI=1S/C7H8N2O2/c1-7(2)5(8-3-10)6(7)9-4-11/h5-6H,1-2H3/t5-,6-/m1/s1
InChIKeyVJQIFWYDEXDCQS-PHDIDXHHSA-N
XLogP0.44
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-2,3-diisocyanato-1,1-dimethylcyclopropane?
The IUPAC name of trans-(2S,3S)-2,3-diisocyanato-1,1-dimethylcyclopropane (CID 131167739) is trans-(2S,3S)-2,3-diisocyanato-1,1-dimethylcyclopropane.
What is the SMILES notation for trans-(2S,3S)-2,3-diisocyanato-1,1-dimethylcyclopropane?
The canonical SMILES for trans-(2S,3S)-2,3-diisocyanato-1,1-dimethylcyclopropane is CC1(C)[C@H](N=C=O)[C@H]1N=C=O.
What is the InChIKey of trans-(2S,3S)-2,3-diisocyanato-1,1-dimethylcyclopropane?
The InChIKey is VJQIFWYDEXDCQS-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H8N2O2/c1-7(2)5(8-3-10)6(7)9-4-11/h5-6H,1-2H3/t5-,6-/m1/s1.
What are the key properties of trans-(2S,3S)-2,3-diisocyanato-1,1-dimethylcyclopropane?
trans-(2S,3S)-2,3-diisocyanato-1,1-dimethylcyclopropane has a molecular weight of 152.15 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-2,3-diisocyanato-1,1-dimethylcyclopropane is sourced from PubChem (CID 131167739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).