1,2-bis(2-isocyanatopropan-2-yl)benzene;propane

C17H24N2O2 — CID 161448729

IUPAC1,2-bis(2-isocyanatopropan-2-yl)benzene;propane
SMILESCC(C)(N=C=O)c1ccccc1C(C)(C)N=C=O.CCC
InChIInChI=1S/C14H16N2O2.C3H8/c1-13(2,15-9-17)11-7-5-6-8-12(11)14(3,4)16-10-18;1-3-2/h5-8H,1-4H3;3H2,1-2H3
InChIKeyWAFWGEZCUMPXCK-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.24
Rot. Bonds4

About 1,2-bis(2-isocyanatopropan-2-yl)benzene;propane

1,2-bis(2-isocyanatopropan-2-yl)benzene;propane (PubChem CID 161448729) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1,2-bis(2-isocyanatopropan-2-yl)benzene;propane.

Molecular Properties

Compound Name1,2-bis(2-isocyanatopropan-2-yl)benzene;propane
PubChem CID161448729
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1,2-bis(2-isocyanatopropan-2-yl)benzene;propane
SMILESCC(C)(N=C=O)c1ccccc1C(C)(C)N=C=O.CCC
InChIInChI=1S/C14H16N2O2.C3H8/c1-13(2,15-9-17)11-7-5-6-8-12(11)14(3,4)16-10-18;1-3-2/h5-8H,1-4H3;3H2,1-2H3
InChIKeyWAFWGEZCUMPXCK-UHFFFAOYSA-N
XLogP4.24
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.24
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 1,2-bis(2-isocyanatopropan-2-yl)benzene;propane?
The IUPAC name of 1,2-bis(2-isocyanatopropan-2-yl)benzene;propane (CID 161448729) is 1,2-bis(2-isocyanatopropan-2-yl)benzene;propane.
What is the SMILES notation for 1,2-bis(2-isocyanatopropan-2-yl)benzene;propane?
The canonical SMILES for 1,2-bis(2-isocyanatopropan-2-yl)benzene;propane is CC(C)(N=C=O)c1ccccc1C(C)(C)N=C=O.CCC.
What is the InChIKey of 1,2-bis(2-isocyanatopropan-2-yl)benzene;propane?
The InChIKey is WAFWGEZCUMPXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2.C3H8/c1-13(2,15-9-17)11-7-5-6-8-12(11)14(3,4)16-10-18;1-3-2/h5-8H,1-4H3;3H2,1-2H3.
What are the key properties of 1,2-bis(2-isocyanatopropan-2-yl)benzene;propane?
1,2-bis(2-isocyanatopropan-2-yl)benzene;propane has a molecular weight of 288.39 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2-isocyanatopropan-2-yl)benzene;propane is sourced from PubChem (CID 161448729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).