5-isocyanato-6,6-dimethyl-1-propan-2-ylcyclohexa-1,3-diene

C12H17NO — CID 160999071

IUPAC5-isocyanato-6,6-dimethyl-1-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CC=CC(N=C=O)C1(C)C
InChIInChI=1S/C12H17NO/c1-9(2)10-6-5-7-11(13-8-14)12(10,3)4/h5-7,9,11H,1-4H3
InChIKeyDWIHPVLFULQAJJ-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.87
Rot. Bonds2

About 5-isocyanato-6,6-dimethyl-1-propan-2-ylcyclohexa-1,3-diene

5-isocyanato-6,6-dimethyl-1-propan-2-ylcyclohexa-1,3-diene (PubChem CID 160999071) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 5-isocyanato-6,6-dimethyl-1-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-isocyanato-6,6-dimethyl-1-propan-2-ylcyclohexa-1,3-diene
PubChem CID160999071
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name5-isocyanato-6,6-dimethyl-1-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CC=CC(N=C=O)C1(C)C
InChIInChI=1S/C12H17NO/c1-9(2)10-6-5-7-11(13-8-14)12(10,3)4/h5-7,9,11H,1-4H3
InChIKeyDWIHPVLFULQAJJ-UHFFFAOYSA-N
XLogP2.87
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.87
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 5-isocyanato-6,6-dimethyl-1-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 5-isocyanato-6,6-dimethyl-1-propan-2-ylcyclohexa-1,3-diene (CID 160999071) is 5-isocyanato-6,6-dimethyl-1-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 5-isocyanato-6,6-dimethyl-1-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 5-isocyanato-6,6-dimethyl-1-propan-2-ylcyclohexa-1,3-diene is CC(C)C1=CC=CC(N=C=O)C1(C)C.
What is the InChIKey of 5-isocyanato-6,6-dimethyl-1-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is DWIHPVLFULQAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9(2)10-6-5-7-11(13-8-14)12(10,3)4/h5-7,9,11H,1-4H3.
What are the key properties of 5-isocyanato-6,6-dimethyl-1-propan-2-ylcyclohexa-1,3-diene?
5-isocyanato-6,6-dimethyl-1-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 191.27 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-6,6-dimethyl-1-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 160999071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).