1,5-bis(2-isocyanatopropan-2-yl)-5-methylcyclohexa-1,3-diene

C15H20N2O2 — CID 147861553

IUPAC1,5-bis(2-isocyanatopropan-2-yl)-5-methylcyclohexa-1,3-diene
SMILESCC(C)(N=C=O)C1=CC=CC(C)(C(C)(C)N=C=O)C1
InChIInChI=1S/C15H20N2O2/c1-13(2,16-10-18)12-7-6-8-15(5,9-12)14(3,4)17-11-19/h6-8H,9H2,1-5H3
InChIKeyHWUOKWIHQGAHCZ-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.11
Rot. Bonds4

About 1,5-bis(2-isocyanatopropan-2-yl)-5-methylcyclohexa-1,3-diene

1,5-bis(2-isocyanatopropan-2-yl)-5-methylcyclohexa-1,3-diene (PubChem CID 147861553) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1,5-bis(2-isocyanatopropan-2-yl)-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-bis(2-isocyanatopropan-2-yl)-5-methylcyclohexa-1,3-diene
PubChem CID147861553
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1,5-bis(2-isocyanatopropan-2-yl)-5-methylcyclohexa-1,3-diene
SMILESCC(C)(N=C=O)C1=CC=CC(C)(C(C)(C)N=C=O)C1
InChIInChI=1S/C15H20N2O2/c1-13(2,16-10-18)12-7-6-8-15(5,9-12)14(3,4)17-11-19/h6-8H,9H2,1-5H3
InChIKeyHWUOKWIHQGAHCZ-UHFFFAOYSA-N
XLogP3.11
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.11
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 1,5-bis(2-isocyanatopropan-2-yl)-5-methylcyclohexa-1,3-diene?
The IUPAC name of 1,5-bis(2-isocyanatopropan-2-yl)-5-methylcyclohexa-1,3-diene (CID 147861553) is 1,5-bis(2-isocyanatopropan-2-yl)-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1,5-bis(2-isocyanatopropan-2-yl)-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 1,5-bis(2-isocyanatopropan-2-yl)-5-methylcyclohexa-1,3-diene is CC(C)(N=C=O)C1=CC=CC(C)(C(C)(C)N=C=O)C1.
What is the InChIKey of 1,5-bis(2-isocyanatopropan-2-yl)-5-methylcyclohexa-1,3-diene?
The InChIKey is HWUOKWIHQGAHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-13(2,16-10-18)12-7-6-8-15(5,9-12)14(3,4)17-11-19/h6-8H,9H2,1-5H3.
What are the key properties of 1,5-bis(2-isocyanatopropan-2-yl)-5-methylcyclohexa-1,3-diene?
1,5-bis(2-isocyanatopropan-2-yl)-5-methylcyclohexa-1,3-diene has a molecular weight of 260.34 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2-isocyanatopropan-2-yl)-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 147861553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).