5-isocyanato-1,2,3-trimethylbenzene

C10H11NO — CID 19966630

IUPAC5-isocyanato-1,2,3-trimethylbenzene
SMILESCc1cc(N=C=O)cc(C)c1C
InChIInChI=1S/C10H11NO/c1-7-4-10(11-6-12)5-8(2)9(7)3/h4-5H,1-3H3
InChIKeyQQNKCMRHDVWUIN-UHFFFAOYSA-N
MW161.20 g/mol
LogP2.58
Rot. Bonds1

About 5-isocyanato-1,2,3-trimethylbenzene

5-isocyanato-1,2,3-trimethylbenzene (PubChem CID 19966630) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 5-isocyanato-1,2,3-trimethylbenzene.

Molecular Properties

Compound Name5-isocyanato-1,2,3-trimethylbenzene
PubChem CID19966630
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name5-isocyanato-1,2,3-trimethylbenzene
SMILESCc1cc(N=C=O)cc(C)c1C
InChIInChI=1S/C10H11NO/c1-7-4-10(11-6-12)5-8(2)9(7)3/h4-5H,1-3H3
InChIKeyQQNKCMRHDVWUIN-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 5-isocyanato-1,2,3-trimethylbenzene?
The IUPAC name of 5-isocyanato-1,2,3-trimethylbenzene (CID 19966630) is 5-isocyanato-1,2,3-trimethylbenzene.
What is the SMILES notation for 5-isocyanato-1,2,3-trimethylbenzene?
The canonical SMILES for 5-isocyanato-1,2,3-trimethylbenzene is Cc1cc(N=C=O)cc(C)c1C.
What is the InChIKey of 5-isocyanato-1,2,3-trimethylbenzene?
The InChIKey is QQNKCMRHDVWUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-7-4-10(11-6-12)5-8(2)9(7)3/h4-5H,1-3H3.
What are the key properties of 5-isocyanato-1,2,3-trimethylbenzene?
5-isocyanato-1,2,3-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 5-isocyanato-1,2,3-trimethylbenzene is sourced from PubChem (CID 19966630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).