2-isocyanato-1,3,5-tri(propan-2-yl)benzene

C16H23NO — CID 642023

IUPAC2-isocyanato-1,3,5-tri(propan-2-yl)benzene
SMILESCC(C)c1cc(C(C)C)c(N=C=O)c(C(C)C)c1
InChIInChI=1S/C16H23NO/c1-10(2)13-7-14(11(3)4)16(17-9-18)15(8-13)12(5)6/h7-8,10-12H,1-6H3
InChIKeyBOAYBOINRWNWJC-UHFFFAOYSA-N
MW245.37 g/mol
LogP5.02
Rot. Bonds4

About 2-isocyanato-1,3,5-tri(propan-2-yl)benzene

2-isocyanato-1,3,5-tri(propan-2-yl)benzene (PubChem CID 642023) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-isocyanato-1,3,5-tri(propan-2-yl)benzene.

Molecular Properties

Compound Name2-isocyanato-1,3,5-tri(propan-2-yl)benzene
PubChem CID642023
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name2-isocyanato-1,3,5-tri(propan-2-yl)benzene
SMILESCC(C)c1cc(C(C)C)c(N=C=O)c(C(C)C)c1
InChIInChI=1S/C16H23NO/c1-10(2)13-7-14(11(3)4)16(17-9-18)15(8-13)12(5)6/h7-8,10-12H,1-6H3
InChIKeyBOAYBOINRWNWJC-UHFFFAOYSA-N
XLogP5.02
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.37
LogP ≤ 55.02
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 2-isocyanato-1,3,5-tri(propan-2-yl)benzene?
The IUPAC name of 2-isocyanato-1,3,5-tri(propan-2-yl)benzene (CID 642023) is 2-isocyanato-1,3,5-tri(propan-2-yl)benzene.
What is the SMILES notation for 2-isocyanato-1,3,5-tri(propan-2-yl)benzene?
The canonical SMILES for 2-isocyanato-1,3,5-tri(propan-2-yl)benzene is CC(C)c1cc(C(C)C)c(N=C=O)c(C(C)C)c1.
What is the InChIKey of 2-isocyanato-1,3,5-tri(propan-2-yl)benzene?
The InChIKey is BOAYBOINRWNWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-10(2)13-7-14(11(3)4)16(17-9-18)15(8-13)12(5)6/h7-8,10-12H,1-6H3.
What are the key properties of 2-isocyanato-1,3,5-tri(propan-2-yl)benzene?
2-isocyanato-1,3,5-tri(propan-2-yl)benzene has a molecular weight of 245.37 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1,3,5-tri(propan-2-yl)benzene is sourced from PubChem (CID 642023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).