1,2-diethyl-4-isocyanatobenzene;1,3-diethyl-5-isocyanatobenzene

C22H26N2O2 — CID 161013901

IUPAC1,2-diethyl-4-isocyanatobenzene;1,3-diethyl-5-isocyanatobenzene
SMILESCCc1cc(CC)cc(N=C=O)c1.CCc1ccc(N=C=O)cc1CC
InChIInChI=1S/2C11H13NO/c1-3-9-5-10(4-2)7-11(6-9)12-8-13;1-3-9-5-6-11(12-8-13)7-10(9)4-2/h2*5-7H,3-4H2,1-2H3
InChIKeyTXLYRFFEUZWKNA-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.56
Rot. Bonds6

About 1,2-diethyl-4-isocyanatobenzene;1,3-diethyl-5-isocyanatobenzene

1,2-diethyl-4-isocyanatobenzene;1,3-diethyl-5-isocyanatobenzene (PubChem CID 161013901) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1,2-diethyl-4-isocyanatobenzene;1,3-diethyl-5-isocyanatobenzene.

Molecular Properties

Compound Name1,2-diethyl-4-isocyanatobenzene;1,3-diethyl-5-isocyanatobenzene
PubChem CID161013901
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1,2-diethyl-4-isocyanatobenzene;1,3-diethyl-5-isocyanatobenzene
SMILESCCc1cc(CC)cc(N=C=O)c1.CCc1ccc(N=C=O)cc1CC
InChIInChI=1S/2C11H13NO/c1-3-9-5-10(4-2)7-11(6-9)12-8-13;1-3-9-5-6-11(12-8-13)7-10(9)4-2/h2*5-7H,3-4H2,1-2H3
InChIKeyTXLYRFFEUZWKNA-UHFFFAOYSA-N
XLogP5.56
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,2-diethyl-4-isocyanatobenzene;1,3-diethyl-5-isocyanatobenzene?
The IUPAC name of 1,2-diethyl-4-isocyanatobenzene;1,3-diethyl-5-isocyanatobenzene (CID 161013901) is 1,2-diethyl-4-isocyanatobenzene;1,3-diethyl-5-isocyanatobenzene.
What is the SMILES notation for 1,2-diethyl-4-isocyanatobenzene;1,3-diethyl-5-isocyanatobenzene?
The canonical SMILES for 1,2-diethyl-4-isocyanatobenzene;1,3-diethyl-5-isocyanatobenzene is CCc1cc(CC)cc(N=C=O)c1.CCc1ccc(N=C=O)cc1CC.
What is the InChIKey of 1,2-diethyl-4-isocyanatobenzene;1,3-diethyl-5-isocyanatobenzene?
The InChIKey is TXLYRFFEUZWKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H13NO/c1-3-9-5-10(4-2)7-11(6-9)12-8-13;1-3-9-5-6-11(12-8-13)7-10(9)4-2/h2*5-7H,3-4H2,1-2H3.
What are the key properties of 1,2-diethyl-4-isocyanatobenzene;1,3-diethyl-5-isocyanatobenzene?
1,2-diethyl-4-isocyanatobenzene;1,3-diethyl-5-isocyanatobenzene has a molecular weight of 350.46 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-4-isocyanatobenzene;1,3-diethyl-5-isocyanatobenzene is sourced from PubChem (CID 161013901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).