1-isocyanato-2,4-dimethylbenzene

C9H9NO — CID 5207585

IUPAC1-isocyanato-2,4-dimethylbenzene
SMILESCc1ccc(N=C=O)c(C)c1
InChIInChI=1S/C9H9NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-5H,1-2H3
InChIKeyQUOBVYPFBJUOAJ-UHFFFAOYSA-N
MW147.18 g/mol
LogP2.27
Rot. Bonds1

About 1-isocyanato-2,4-dimethylbenzene

1-isocyanato-2,4-dimethylbenzene (PubChem CID 5207585) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 1-isocyanato-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-isocyanato-2,4-dimethylbenzene
PubChem CID5207585
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name1-isocyanato-2,4-dimethylbenzene
SMILESCc1ccc(N=C=O)c(C)c1
InChIInChI=1S/C9H9NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-5H,1-2H3
InChIKeyQUOBVYPFBJUOAJ-UHFFFAOYSA-N
XLogP2.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 52.27
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-dimethylbenzene?
The IUPAC name of 1-isocyanato-2,4-dimethylbenzene (CID 5207585) is 1-isocyanato-2,4-dimethylbenzene.
What is the SMILES notation for 1-isocyanato-2,4-dimethylbenzene?
The canonical SMILES for 1-isocyanato-2,4-dimethylbenzene is Cc1ccc(N=C=O)c(C)c1.
What is the InChIKey of 1-isocyanato-2,4-dimethylbenzene?
The InChIKey is QUOBVYPFBJUOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-5H,1-2H3.
What are the key properties of 1-isocyanato-2,4-dimethylbenzene?
1-isocyanato-2,4-dimethylbenzene has a molecular weight of 147.18 g/mol, XLogP of 2.27, 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-dimethylbenzene is sourced from PubChem (CID 5207585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).