1,3-diethyl-2,4-diisocyano-5-methylbenzene

C13H14N2 — CID 154085426

IUPAC1,3-diethyl-2,4-diisocyano-5-methylbenzene
SMILES[C-]#[N+]c1c(C)cc(CC)c([N+]#[C-])c1CC
InChIInChI=1S/C13H14N2/c1-6-10-8-9(3)12(14-4)11(7-2)13(10)15-5/h8H,6-7H2,1-3H3
InChIKeyDIGPEOVEWNNGLU-UHFFFAOYSA-N
MW198.27 g/mol
LogP4.22
Rot. Bonds2

About 1,3-diethyl-2,4-diisocyano-5-methylbenzene

1,3-diethyl-2,4-diisocyano-5-methylbenzene (PubChem CID 154085426) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 1,3-diethyl-2,4-diisocyano-5-methylbenzene.

Molecular Properties

Compound Name1,3-diethyl-2,4-diisocyano-5-methylbenzene
PubChem CID154085426
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name1,3-diethyl-2,4-diisocyano-5-methylbenzene
SMILES[C-]#[N+]c1c(C)cc(CC)c([N+]#[C-])c1CC
InChIInChI=1S/C13H14N2/c1-6-10-8-9(3)12(14-4)11(7-2)13(10)15-5/h8H,6-7H2,1-3H3
InChIKeyDIGPEOVEWNNGLU-UHFFFAOYSA-N
XLogP4.22
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 54.22
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 1,3-diethyl-2,4-diisocyano-5-methylbenzene?
The IUPAC name of 1,3-diethyl-2,4-diisocyano-5-methylbenzene (CID 154085426) is 1,3-diethyl-2,4-diisocyano-5-methylbenzene.
What is the SMILES notation for 1,3-diethyl-2,4-diisocyano-5-methylbenzene?
The canonical SMILES for 1,3-diethyl-2,4-diisocyano-5-methylbenzene is [C-]#[N+]c1c(C)cc(CC)c([N+]#[C-])c1CC.
What is the InChIKey of 1,3-diethyl-2,4-diisocyano-5-methylbenzene?
The InChIKey is DIGPEOVEWNNGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-6-10-8-9(3)12(14-4)11(7-2)13(10)15-5/h8H,6-7H2,1-3H3.
What are the key properties of 1,3-diethyl-2,4-diisocyano-5-methylbenzene?
1,3-diethyl-2,4-diisocyano-5-methylbenzene has a molecular weight of 198.27 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2,4-diisocyano-5-methylbenzene is sourced from PubChem (CID 154085426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).