6-isocyanato-5,5-di(propan-2-yl)cyclohexa-1,3-diene

C13H19NO — CID 87257657

IUPAC6-isocyanato-5,5-di(propan-2-yl)cyclohexa-1,3-diene
SMILESCC(C)C1(C(C)C)C=CC=CC1N=C=O
InChIInChI=1S/C13H19NO/c1-10(2)13(11(3)4)8-6-5-7-12(13)14-9-15/h5-8,10-12H,1-4H3
InChIKeyQRIVGVPXELHUDR-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.12
Rot. Bonds3

About 6-isocyanato-5,5-di(propan-2-yl)cyclohexa-1,3-diene

6-isocyanato-5,5-di(propan-2-yl)cyclohexa-1,3-diene (PubChem CID 87257657) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 6-isocyanato-5,5-di(propan-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-isocyanato-5,5-di(propan-2-yl)cyclohexa-1,3-diene
PubChem CID87257657
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name6-isocyanato-5,5-di(propan-2-yl)cyclohexa-1,3-diene
SMILESCC(C)C1(C(C)C)C=CC=CC1N=C=O
InChIInChI=1S/C13H19NO/c1-10(2)13(11(3)4)8-6-5-7-12(13)14-9-15/h5-8,10-12H,1-4H3
InChIKeyQRIVGVPXELHUDR-UHFFFAOYSA-N
XLogP3.12
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-isocyanato-5,5-di(propan-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 6-isocyanato-5,5-di(propan-2-yl)cyclohexa-1,3-diene (CID 87257657) is 6-isocyanato-5,5-di(propan-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 6-isocyanato-5,5-di(propan-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 6-isocyanato-5,5-di(propan-2-yl)cyclohexa-1,3-diene is CC(C)C1(C(C)C)C=CC=CC1N=C=O.
What is the InChIKey of 6-isocyanato-5,5-di(propan-2-yl)cyclohexa-1,3-diene?
The InChIKey is QRIVGVPXELHUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-10(2)13(11(3)4)8-6-5-7-12(13)14-9-15/h5-8,10-12H,1-4H3.
What are the key properties of 6-isocyanato-5,5-di(propan-2-yl)cyclohexa-1,3-diene?
6-isocyanato-5,5-di(propan-2-yl)cyclohexa-1,3-diene has a molecular weight of 205.30 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanato-5,5-di(propan-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 87257657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).