2-ethylhexyl N-(3-isocyanato-4-methylphenyl)carbamate

C17H24N2O3 — CID 6452475

IUPAC2-ethylhexyl N-(3-isocyanato-4-methylphenyl)carbamate
SMILESCCCCC(CC)COC(=O)Nc1ccc(C)c(N=C=O)c1
InChIInChI=1S/C17H24N2O3/c1-4-6-7-14(5-2)11-22-17(21)19-15-9-8-13(3)16(10-15)18-12-20/h8-10,14H,4-7,11H2,1-3H3,(H,19,21)
InChIKeyVRKRJZXWTHSAFX-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.73
Rot. Bonds8

About 2-ethylhexyl N-(3-isocyanato-4-methylphenyl)carbamate

2-ethylhexyl N-(3-isocyanato-4-methylphenyl)carbamate (PubChem CID 6452475) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-ethylhexyl N-(3-isocyanato-4-methylphenyl)carbamate.

Molecular Properties

Compound Name2-ethylhexyl N-(3-isocyanato-4-methylphenyl)carbamate
PubChem CID6452475
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name2-ethylhexyl N-(3-isocyanato-4-methylphenyl)carbamate
SMILESCCCCC(CC)COC(=O)Nc1ccc(C)c(N=C=O)c1
InChIInChI=1S/C17H24N2O3/c1-4-6-7-14(5-2)11-22-17(21)19-15-9-8-13(3)16(10-15)18-12-20/h8-10,14H,4-7,11H2,1-3H3,(H,19,21)
InChIKeyVRKRJZXWTHSAFX-UHFFFAOYSA-N
XLogP4.73
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.73
H-Bond Donors ≤ 51
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 2-ethylhexyl N-(3-isocyanato-4-methylphenyl)carbamate?
The IUPAC name of 2-ethylhexyl N-(3-isocyanato-4-methylphenyl)carbamate (CID 6452475) is 2-ethylhexyl N-(3-isocyanato-4-methylphenyl)carbamate.
What is the SMILES notation for 2-ethylhexyl N-(3-isocyanato-4-methylphenyl)carbamate?
The canonical SMILES for 2-ethylhexyl N-(3-isocyanato-4-methylphenyl)carbamate is CCCCC(CC)COC(=O)Nc1ccc(C)c(N=C=O)c1.
What is the InChIKey of 2-ethylhexyl N-(3-isocyanato-4-methylphenyl)carbamate?
The InChIKey is VRKRJZXWTHSAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-4-6-7-14(5-2)11-22-17(21)19-15-9-8-13(3)16(10-15)18-12-20/h8-10,14H,4-7,11H2,1-3H3,(H,19,21).
What are the key properties of 2-ethylhexyl N-(3-isocyanato-4-methylphenyl)carbamate?
2-ethylhexyl N-(3-isocyanato-4-methylphenyl)carbamate has a molecular weight of 304.39 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl N-(3-isocyanato-4-methylphenyl)carbamate is sourced from PubChem (CID 6452475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).