1-(2-isocyanatopropan-2-yl)-3-(2,3,3-trimethylbutan-2-yl)cyclohexa-1,3-diene

C17H27NO — CID 123391664

IUPAC1-(2-isocyanatopropan-2-yl)-3-(2,3,3-trimethylbutan-2-yl)cyclohexa-1,3-diene
SMILESCC(C)(N=C=O)C1=CC(C(C)(C)C(C)(C)C)=CCC1
InChIInChI=1S/C17H27NO/c1-15(2,3)16(4,5)13-9-8-10-14(11-13)17(6,7)18-12-19/h9,11H,8,10H2,1-7H3
InChIKeyYKHZSCUFTCYUNR-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.82
Rot. Bonds3

About 1-(2-isocyanatopropan-2-yl)-3-(2,3,3-trimethylbutan-2-yl)cyclohexa-1,3-diene

1-(2-isocyanatopropan-2-yl)-3-(2,3,3-trimethylbutan-2-yl)cyclohexa-1,3-diene (PubChem CID 123391664) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-(2-isocyanatopropan-2-yl)-3-(2,3,3-trimethylbutan-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(2-isocyanatopropan-2-yl)-3-(2,3,3-trimethylbutan-2-yl)cyclohexa-1,3-diene
PubChem CID123391664
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name1-(2-isocyanatopropan-2-yl)-3-(2,3,3-trimethylbutan-2-yl)cyclohexa-1,3-diene
SMILESCC(C)(N=C=O)C1=CC(C(C)(C)C(C)(C)C)=CCC1
InChIInChI=1S/C17H27NO/c1-15(2,3)16(4,5)13-9-8-10-14(11-13)17(6,7)18-12-19/h9,11H,8,10H2,1-7H3
InChIKeyYKHZSCUFTCYUNR-UHFFFAOYSA-N
XLogP4.82
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.82
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'}

Analyze 1-(2-isocyanatopropan-2-yl)-3-(2,3,3-trimethylbutan-2-yl)cyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanatopropan-2-yl)-3-(2,3,3-trimethylbutan-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 1-(2-isocyanatopropan-2-yl)-3-(2,3,3-trimethylbutan-2-yl)cyclohexa-1,3-diene (CID 123391664) is 1-(2-isocyanatopropan-2-yl)-3-(2,3,3-trimethylbutan-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(2-isocyanatopropan-2-yl)-3-(2,3,3-trimethylbutan-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(2-isocyanatopropan-2-yl)-3-(2,3,3-trimethylbutan-2-yl)cyclohexa-1,3-diene is CC(C)(N=C=O)C1=CC(C(C)(C)C(C)(C)C)=CCC1.
What is the InChIKey of 1-(2-isocyanatopropan-2-yl)-3-(2,3,3-trimethylbutan-2-yl)cyclohexa-1,3-diene?
The InChIKey is YKHZSCUFTCYUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-15(2,3)16(4,5)13-9-8-10-14(11-13)17(6,7)18-12-19/h9,11H,8,10H2,1-7H3.
What are the key properties of 1-(2-isocyanatopropan-2-yl)-3-(2,3,3-trimethylbutan-2-yl)cyclohexa-1,3-diene?
1-(2-isocyanatopropan-2-yl)-3-(2,3,3-trimethylbutan-2-yl)cyclohexa-1,3-diene has a molecular weight of 261.41 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatopropan-2-yl)-3-(2,3,3-trimethylbutan-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 123391664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).