1,2-diisocyanatoethylbenzene

C10H8N2O2 — CID 23169784

IUPAC1,2-diisocyanatoethylbenzene
SMILESO=C=NCC(N=C=O)c1ccccc1
InChIInChI=1S/C10H8N2O2/c13-7-11-6-10(12-8-14)9-4-2-1-3-5-9/h1-5,10H,6H2
InChIKeyVDDIDKWDKHSMKA-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.40
Rot. Bonds4

About 1,2-diisocyanatoethylbenzene

1,2-diisocyanatoethylbenzene (PubChem CID 23169784) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 1,2-diisocyanatoethylbenzene.

Molecular Properties

Compound Name1,2-diisocyanatoethylbenzene
PubChem CID23169784
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name1,2-diisocyanatoethylbenzene
SMILESO=C=NCC(N=C=O)c1ccccc1
InChIInChI=1S/C10H8N2O2/c13-7-11-6-10(12-8-14)9-4-2-1-3-5-9/h1-5,10H,6H2
InChIKeyVDDIDKWDKHSMKA-UHFFFAOYSA-N
XLogP1.40
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.40
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-diisocyanatoethylbenzene?
The IUPAC name of 1,2-diisocyanatoethylbenzene (CID 23169784) is 1,2-diisocyanatoethylbenzene.
What is the SMILES notation for 1,2-diisocyanatoethylbenzene?
The canonical SMILES for 1,2-diisocyanatoethylbenzene is O=C=NCC(N=C=O)c1ccccc1.
What is the InChIKey of 1,2-diisocyanatoethylbenzene?
The InChIKey is VDDIDKWDKHSMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c13-7-11-6-10(12-8-14)9-4-2-1-3-5-9/h1-5,10H,6H2.
What are the key properties of 1,2-diisocyanatoethylbenzene?
1,2-diisocyanatoethylbenzene has a molecular weight of 188.19 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyanatoethylbenzene is sourced from PubChem (CID 23169784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).