1-ethyl-2-isocyanato-3-methylbenzene

C10H11NO — CID 2736448

IUPAC1-ethyl-2-isocyanato-3-methylbenzene
SMILESCCc1cccc(C)c1N=C=O
InChIInChI=1S/C10H11NO/c1-3-9-6-4-5-8(2)10(9)11-7-12/h4-6H,3H2,1-2H3
InChIKeyYMAVXDRFOILNKI-UHFFFAOYSA-N
MW161.20 g/mol
LogP2.52
Rot. Bonds2

About 1-ethyl-2-isocyanato-3-methylbenzene

1-ethyl-2-isocyanato-3-methylbenzene (PubChem CID 2736448) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 1-ethyl-2-isocyanato-3-methylbenzene.

Molecular Properties

Compound Name1-ethyl-2-isocyanato-3-methylbenzene
PubChem CID2736448
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name1-ethyl-2-isocyanato-3-methylbenzene
SMILESCCc1cccc(C)c1N=C=O
InChIInChI=1S/C10H11NO/c1-3-9-6-4-5-8(2)10(9)11-7-12/h4-6H,3H2,1-2H3
InChIKeyYMAVXDRFOILNKI-UHFFFAOYSA-N
XLogP2.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.52
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-ethyl-2-isocyanato-3-methylbenzene?
The IUPAC name of 1-ethyl-2-isocyanato-3-methylbenzene (CID 2736448) is 1-ethyl-2-isocyanato-3-methylbenzene.
What is the SMILES notation for 1-ethyl-2-isocyanato-3-methylbenzene?
The canonical SMILES for 1-ethyl-2-isocyanato-3-methylbenzene is CCc1cccc(C)c1N=C=O.
What is the InChIKey of 1-ethyl-2-isocyanato-3-methylbenzene?
The InChIKey is YMAVXDRFOILNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-3-9-6-4-5-8(2)10(9)11-7-12/h4-6H,3H2,1-2H3.
What are the key properties of 1-ethyl-2-isocyanato-3-methylbenzene?
1-ethyl-2-isocyanato-3-methylbenzene has a molecular weight of 161.20 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-isocyanato-3-methylbenzene is sourced from PubChem (CID 2736448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).