1-isocyanato-2,4,5-trimethylbenzene

C10H11NO — CID 12793517

IUPAC1-isocyanato-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(N=C=O)cc1C
InChIInChI=1S/C10H11NO/c1-7-4-9(3)10(11-6-12)5-8(7)2/h4-5H,1-3H3
InChIKeyMAIFYUSBGLFXDA-UHFFFAOYSA-N
MW161.20 g/mol
LogP2.58
Rot. Bonds1

About 1-isocyanato-2,4,5-trimethylbenzene

1-isocyanato-2,4,5-trimethylbenzene (PubChem CID 12793517) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 1-isocyanato-2,4,5-trimethylbenzene.

Molecular Properties

Compound Name1-isocyanato-2,4,5-trimethylbenzene
PubChem CID12793517
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name1-isocyanato-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(N=C=O)cc1C
InChIInChI=1S/C10H11NO/c1-7-4-9(3)10(11-6-12)5-8(7)2/h4-5H,1-3H3
InChIKeyMAIFYUSBGLFXDA-UHFFFAOYSA-N
XLogP2.58
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-isocyanato-2,4,5-trimethylbenzene?
The IUPAC name of 1-isocyanato-2,4,5-trimethylbenzene (CID 12793517) is 1-isocyanato-2,4,5-trimethylbenzene.
What is the SMILES notation for 1-isocyanato-2,4,5-trimethylbenzene?
The canonical SMILES for 1-isocyanato-2,4,5-trimethylbenzene is Cc1cc(C)c(N=C=O)cc1C.
What is the InChIKey of 1-isocyanato-2,4,5-trimethylbenzene?
The InChIKey is MAIFYUSBGLFXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-7-4-9(3)10(11-6-12)5-8(7)2/h4-5H,1-3H3.
What are the key properties of 1-isocyanato-2,4,5-trimethylbenzene?
1-isocyanato-2,4,5-trimethylbenzene has a molecular weight of 161.20 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2,4,5-trimethylbenzene is sourced from PubChem (CID 12793517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).