2-ethyl-1-(isocyanomethyl)-3-methylbenzene

C11H13N — CID 123406722

IUPAC2-ethyl-1-(isocyanomethyl)-3-methylbenzene
SMILES[C-]#[N+]Cc1cccc(C)c1CC
InChIInChI=1S/C11H13N/c1-4-11-9(2)6-5-7-10(11)8-12-3/h5-7H,4,8H2,1-2H3
InChIKeyLYRWAKDXNIUKFJ-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.98
Rot. Bonds2

About 2-ethyl-1-(isocyanomethyl)-3-methylbenzene

2-ethyl-1-(isocyanomethyl)-3-methylbenzene (PubChem CID 123406722) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 2-ethyl-1-(isocyanomethyl)-3-methylbenzene.

Molecular Properties

Compound Name2-ethyl-1-(isocyanomethyl)-3-methylbenzene
PubChem CID123406722
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name2-ethyl-1-(isocyanomethyl)-3-methylbenzene
SMILES[C-]#[N+]Cc1cccc(C)c1CC
InChIInChI=1S/C11H13N/c1-4-11-9(2)6-5-7-10(11)8-12-3/h5-7H,4,8H2,1-2H3
InChIKeyLYRWAKDXNIUKFJ-UHFFFAOYSA-N
XLogP2.98
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.98
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 2-ethyl-1-(isocyanomethyl)-3-methylbenzene?
The IUPAC name of 2-ethyl-1-(isocyanomethyl)-3-methylbenzene (CID 123406722) is 2-ethyl-1-(isocyanomethyl)-3-methylbenzene.
What is the SMILES notation for 2-ethyl-1-(isocyanomethyl)-3-methylbenzene?
The canonical SMILES for 2-ethyl-1-(isocyanomethyl)-3-methylbenzene is [C-]#[N+]Cc1cccc(C)c1CC.
What is the InChIKey of 2-ethyl-1-(isocyanomethyl)-3-methylbenzene?
The InChIKey is LYRWAKDXNIUKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-4-11-9(2)6-5-7-10(11)8-12-3/h5-7H,4,8H2,1-2H3.
What are the key properties of 2-ethyl-1-(isocyanomethyl)-3-methylbenzene?
2-ethyl-1-(isocyanomethyl)-3-methylbenzene has a molecular weight of 159.23 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(isocyanomethyl)-3-methylbenzene is sourced from PubChem (CID 123406722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).