1,3-diisocyanato-2-propylbenzene

C11H10N2O2 — CID 141450228

IUPAC1,3-diisocyanato-2-propylbenzene
SMILESCCCc1c(N=C=O)cccc1N=C=O
InChIInChI=1S/C11H10N2O2/c1-2-4-9-10(12-7-14)5-3-6-11(9)13-8-15/h3,5-6H,2,4H2,1H3
InChIKeyPJDPIWQFZIUMCC-UHFFFAOYSA-N
MW202.21 g/mol
LogP2.57
Rot. Bonds4

About 1,3-diisocyanato-2-propylbenzene

1,3-diisocyanato-2-propylbenzene (PubChem CID 141450228) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 1,3-diisocyanato-2-propylbenzene.

Molecular Properties

Compound Name1,3-diisocyanato-2-propylbenzene
PubChem CID141450228
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name1,3-diisocyanato-2-propylbenzene
SMILESCCCc1c(N=C=O)cccc1N=C=O
InChIInChI=1S/C11H10N2O2/c1-2-4-9-10(12-7-14)5-3-6-11(9)13-8-15/h3,5-6H,2,4H2,1H3
InChIKeyPJDPIWQFZIUMCC-UHFFFAOYSA-N
XLogP2.57
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 52.57
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 1,3-diisocyanato-2-propylbenzene?
The IUPAC name of 1,3-diisocyanato-2-propylbenzene (CID 141450228) is 1,3-diisocyanato-2-propylbenzene.
What is the SMILES notation for 1,3-diisocyanato-2-propylbenzene?
The canonical SMILES for 1,3-diisocyanato-2-propylbenzene is CCCc1c(N=C=O)cccc1N=C=O.
What is the InChIKey of 1,3-diisocyanato-2-propylbenzene?
The InChIKey is PJDPIWQFZIUMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-2-4-9-10(12-7-14)5-3-6-11(9)13-8-15/h3,5-6H,2,4H2,1H3.
What are the key properties of 1,3-diisocyanato-2-propylbenzene?
1,3-diisocyanato-2-propylbenzene has a molecular weight of 202.21 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diisocyanato-2-propylbenzene is sourced from PubChem (CID 141450228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).