2,4-diisocyanato-1-methylbenzene;isocyanatobenzene

C16H11N3O3 — CID 87329283

IUPAC2,4-diisocyanato-1-methylbenzene;isocyanatobenzene
SMILESCc1ccc(N=C=O)cc1N=C=O.O=C=Nc1ccccc1
InChIInChI=1S/C9H6N2O2.C7H5NO/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;9-6-8-7-4-2-1-3-5-7/h2-4H,1H3;1-5H
InChIKeyWYCINMIXHXBPRF-UHFFFAOYSA-N
MW293.28 g/mol
LogP3.58
Rot. Bonds3

About 2,4-diisocyanato-1-methylbenzene;isocyanatobenzene

2,4-diisocyanato-1-methylbenzene;isocyanatobenzene (PubChem CID 87329283) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2,4-diisocyanato-1-methylbenzene;isocyanatobenzene.

Molecular Properties

Compound Name2,4-diisocyanato-1-methylbenzene;isocyanatobenzene
PubChem CID87329283
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name2,4-diisocyanato-1-methylbenzene;isocyanatobenzene
SMILESCc1ccc(N=C=O)cc1N=C=O.O=C=Nc1ccccc1
InChIInChI=1S/C9H6N2O2.C7H5NO/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;9-6-8-7-4-2-1-3-5-7/h2-4H,1H3;1-5H
InChIKeyWYCINMIXHXBPRF-UHFFFAOYSA-N
XLogP3.58
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,4-diisocyanato-1-methylbenzene;isocyanatobenzene?
The IUPAC name of 2,4-diisocyanato-1-methylbenzene;isocyanatobenzene (CID 87329283) is 2,4-diisocyanato-1-methylbenzene;isocyanatobenzene.
What is the SMILES notation for 2,4-diisocyanato-1-methylbenzene;isocyanatobenzene?
The canonical SMILES for 2,4-diisocyanato-1-methylbenzene;isocyanatobenzene is Cc1ccc(N=C=O)cc1N=C=O.O=C=Nc1ccccc1.
What is the InChIKey of 2,4-diisocyanato-1-methylbenzene;isocyanatobenzene?
The InChIKey is WYCINMIXHXBPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2.C7H5NO/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;9-6-8-7-4-2-1-3-5-7/h2-4H,1H3;1-5H.
What are the key properties of 2,4-diisocyanato-1-methylbenzene;isocyanatobenzene?
2,4-diisocyanato-1-methylbenzene;isocyanatobenzene has a molecular weight of 293.28 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diisocyanato-1-methylbenzene;isocyanatobenzene is sourced from PubChem (CID 87329283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).