cyclobutane;2,5-diisocyanato-1,5-dimethylcyclohexa-1,3-diene

C14H18N2O2 — CID 135352008

IUPACcyclobutane;2,5-diisocyanato-1,5-dimethylcyclohexa-1,3-diene
SMILESC1CCC1.CC1=C(N=C=O)C=CC(C)(N=C=O)C1
InChIInChI=1S/C10H10N2O2.C4H8/c1-8-5-10(2,12-7-14)4-3-9(8)11-6-13;1-2-4-3-1/h3-4H,5H2,1-2H3;1-4H2
InChIKeySTBABJRORQNBFS-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.21
Rot. Bonds2

About cyclobutane;2,5-diisocyanato-1,5-dimethylcyclohexa-1,3-diene

cyclobutane;2,5-diisocyanato-1,5-dimethylcyclohexa-1,3-diene (PubChem CID 135352008) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is cyclobutane;2,5-diisocyanato-1,5-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Namecyclobutane;2,5-diisocyanato-1,5-dimethylcyclohexa-1,3-diene
PubChem CID135352008
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namecyclobutane;2,5-diisocyanato-1,5-dimethylcyclohexa-1,3-diene
SMILESC1CCC1.CC1=C(N=C=O)C=CC(C)(N=C=O)C1
InChIInChI=1S/C10H10N2O2.C4H8/c1-8-5-10(2,12-7-14)4-3-9(8)11-6-13;1-2-4-3-1/h3-4H,5H2,1-2H3;1-4H2
InChIKeySTBABJRORQNBFS-UHFFFAOYSA-N
XLogP3.21
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.21
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 cyclobutane;2,5-diisocyanato-1,5-dimethylcyclohexa-1,3-diene?
The IUPAC name of cyclobutane;2,5-diisocyanato-1,5-dimethylcyclohexa-1,3-diene (CID 135352008) is cyclobutane;2,5-diisocyanato-1,5-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for cyclobutane;2,5-diisocyanato-1,5-dimethylcyclohexa-1,3-diene?
The canonical SMILES for cyclobutane;2,5-diisocyanato-1,5-dimethylcyclohexa-1,3-diene is C1CCC1.CC1=C(N=C=O)C=CC(C)(N=C=O)C1.
What is the InChIKey of cyclobutane;2,5-diisocyanato-1,5-dimethylcyclohexa-1,3-diene?
The InChIKey is STBABJRORQNBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2.C4H8/c1-8-5-10(2,12-7-14)4-3-9(8)11-6-13;1-2-4-3-1/h3-4H,5H2,1-2H3;1-4H2.
What are the key properties of cyclobutane;2,5-diisocyanato-1,5-dimethylcyclohexa-1,3-diene?
cyclobutane;2,5-diisocyanato-1,5-dimethylcyclohexa-1,3-diene has a molecular weight of 246.31 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;2,5-diisocyanato-1,5-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 135352008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).