1-(2-isocyanoethyl)-2-methylbenzene

C10H11N — CID 2759977

IUPAC1-(2-isocyanoethyl)-2-methylbenzene
SMILES[C-]#[N+]CCc1ccccc1C
InChIInChI=1S/C10H11N/c1-9-5-3-4-6-10(9)7-8-11-2/h3-6H,7-8H2,1H3
InChIKeySLVAZQHHIHLWHT-UHFFFAOYSA-N
MW145.20 g/mol
LogP2.46
Rot. Bonds2

About 1-(2-isocyanoethyl)-2-methylbenzene

1-(2-isocyanoethyl)-2-methylbenzene (PubChem CID 2759977) has the molecular formula C10H11N and a molecular weight of 145.20 g/mol. Its IUPAC name is 1-(2-isocyanoethyl)-2-methylbenzene.

Molecular Properties

Compound Name1-(2-isocyanoethyl)-2-methylbenzene
PubChem CID2759977
Molecular FormulaC10H11N
Molecular Weight145.20 g/mol
Exact Mass145.09
IUPAC Name1-(2-isocyanoethyl)-2-methylbenzene
SMILES[C-]#[N+]CCc1ccccc1C
InChIInChI=1S/C10H11N/c1-9-5-3-4-6-10(9)7-8-11-2/h3-6H,7-8H2,1H3
InChIKeySLVAZQHHIHLWHT-UHFFFAOYSA-N
XLogP2.46
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanoethyl)-2-methylbenzene?
The IUPAC name of 1-(2-isocyanoethyl)-2-methylbenzene (CID 2759977) is 1-(2-isocyanoethyl)-2-methylbenzene.
What is the SMILES notation for 1-(2-isocyanoethyl)-2-methylbenzene?
The canonical SMILES for 1-(2-isocyanoethyl)-2-methylbenzene is [C-]#[N+]CCc1ccccc1C.
What is the InChIKey of 1-(2-isocyanoethyl)-2-methylbenzene?
The InChIKey is SLVAZQHHIHLWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N/c1-9-5-3-4-6-10(9)7-8-11-2/h3-6H,7-8H2,1H3.
What are the key properties of 1-(2-isocyanoethyl)-2-methylbenzene?
1-(2-isocyanoethyl)-2-methylbenzene has a molecular weight of 145.20 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanoethyl)-2-methylbenzene is sourced from PubChem (CID 2759977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).