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

C14H18N2O2 — CID 134238648

IUPAC1,5-bis(2-isocyanatopropan-2-yl)cyclohexa-1,3-diene
SMILESCC(C)(N=C=O)C1=CC=CC(C(C)(C)N=C=O)C1
InChIInChI=1S/C14H18N2O2/c1-13(2,15-9-17)11-6-5-7-12(8-11)14(3,4)16-10-18/h5-7,11H,8H2,1-4H3
InChIKeyQUYVTMRWFJIKGW-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.72
Rot. Bonds4

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

1,5-bis(2-isocyanatopropan-2-yl)cyclohexa-1,3-diene (PubChem CID 134238648) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1,5-bis(2-isocyanatopropan-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-bis(2-isocyanatopropan-2-yl)cyclohexa-1,3-diene
PubChem CID134238648
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1,5-bis(2-isocyanatopropan-2-yl)cyclohexa-1,3-diene
SMILESCC(C)(N=C=O)C1=CC=CC(C(C)(C)N=C=O)C1
InChIInChI=1S/C14H18N2O2/c1-13(2,15-9-17)11-6-5-7-12(8-11)14(3,4)16-10-18/h5-7,11H,8H2,1-4H3
InChIKeyQUYVTMRWFJIKGW-UHFFFAOYSA-N
XLogP2.72
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.72
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)cyclohexa-1,3-diene?
The IUPAC name of 1,5-bis(2-isocyanatopropan-2-yl)cyclohexa-1,3-diene (CID 134238648) is 1,5-bis(2-isocyanatopropan-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 1,5-bis(2-isocyanatopropan-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 1,5-bis(2-isocyanatopropan-2-yl)cyclohexa-1,3-diene is CC(C)(N=C=O)C1=CC=CC(C(C)(C)N=C=O)C1.
What is the InChIKey of 1,5-bis(2-isocyanatopropan-2-yl)cyclohexa-1,3-diene?
The InChIKey is QUYVTMRWFJIKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-13(2,15-9-17)11-6-5-7-12(8-11)14(3,4)16-10-18/h5-7,11H,8H2,1-4H3.
What are the key properties of 1,5-bis(2-isocyanatopropan-2-yl)cyclohexa-1,3-diene?
1,5-bis(2-isocyanatopropan-2-yl)cyclohexa-1,3-diene has a molecular weight of 246.31 g/mol, XLogP of 2.72, 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)cyclohexa-1,3-diene is sourced from PubChem (CID 134238648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).