1,3-diisocyanato-2-methylbenzene

C9H6N2O2 — CID 7040

IUPAC1,3-diisocyanato-2-methylbenzene
SMILESCc1c(N=C=O)cccc1N=C=O
InChIInChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3
InChIKeyRUELTTOHQODFPA-UHFFFAOYSA-N
MW174.16 g/mol
LogP1.93
Rot. Bonds2

About 1,3-diisocyanato-2-methylbenzene

1,3-diisocyanato-2-methylbenzene (PubChem CID 7040) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 1,3-diisocyanato-2-methylbenzene.

Molecular Properties

Compound Name1,3-diisocyanato-2-methylbenzene
PubChem CID7040
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name1,3-diisocyanato-2-methylbenzene
SMILESCc1c(N=C=O)cccc1N=C=O
InChIInChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3
InChIKeyRUELTTOHQODFPA-UHFFFAOYSA-N
XLogP1.93
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 51.93
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-methylbenzene?
The IUPAC name of 1,3-diisocyanato-2-methylbenzene (CID 7040) is 1,3-diisocyanato-2-methylbenzene.
What is the SMILES notation for 1,3-diisocyanato-2-methylbenzene?
The canonical SMILES for 1,3-diisocyanato-2-methylbenzene is Cc1c(N=C=O)cccc1N=C=O.
What is the InChIKey of 1,3-diisocyanato-2-methylbenzene?
The InChIKey is RUELTTOHQODFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3.
What are the key properties of 1,3-diisocyanato-2-methylbenzene?
1,3-diisocyanato-2-methylbenzene has a molecular weight of 174.16 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diisocyanato-2-methylbenzene is sourced from PubChem (CID 7040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).