1-ethyl-2-hexyl-3-isocyanatobenzene

C15H21NO — CID 88782236

IUPAC1-ethyl-2-hexyl-3-isocyanatobenzene
SMILESCCCCCCc1c(CC)cccc1N=C=O
InChIInChI=1S/C15H21NO/c1-3-5-6-7-10-14-13(4-2)9-8-11-15(14)16-12-17/h8-9,11H,3-7,10H2,1-2H3
InChIKeyPIKUFFBBZUSNRI-UHFFFAOYSA-N
MW231.34 g/mol
LogP4.34
Rot. Bonds7

About 1-ethyl-2-hexyl-3-isocyanatobenzene

1-ethyl-2-hexyl-3-isocyanatobenzene (PubChem CID 88782236) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-ethyl-2-hexyl-3-isocyanatobenzene.

Molecular Properties

Compound Name1-ethyl-2-hexyl-3-isocyanatobenzene
PubChem CID88782236
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1-ethyl-2-hexyl-3-isocyanatobenzene
SMILESCCCCCCc1c(CC)cccc1N=C=O
InChIInChI=1S/C15H21NO/c1-3-5-6-7-10-14-13(4-2)9-8-11-15(14)16-12-17/h8-9,11H,3-7,10H2,1-2H3
InChIKeyPIKUFFBBZUSNRI-UHFFFAOYSA-N
XLogP4.34
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1,3-diisocyanatobenzene
CID 87259034
1-decyl-2-isocyanatobenzene
CID 22218784
1,3-diisocyanato-2-propylbenzene
CID 141450228
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
3-ethyl-2-octylphenol
CID 66867297
1-ethyl-2-isocyanatobenzene
CID 583486
2-cyclohexyl-1-isocyanato-3-pentylbenzene
CID 129206524
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509
1-ethyl-2-hexyl-3-propan-2-ylbenzene
CID 141013898
1-ethyl-3-pentyl-2-propylbenzene
CID 173025863
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-hexyl-3-isocyanatobenzene?
The IUPAC name of 1-ethyl-2-hexyl-3-isocyanatobenzene (CID 88782236) is 1-ethyl-2-hexyl-3-isocyanatobenzene.
What is the SMILES notation for 1-ethyl-2-hexyl-3-isocyanatobenzene?
The canonical SMILES for 1-ethyl-2-hexyl-3-isocyanatobenzene is CCCCCCc1c(CC)cccc1N=C=O.
What is the InChIKey of 1-ethyl-2-hexyl-3-isocyanatobenzene?
The InChIKey is PIKUFFBBZUSNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-3-5-6-7-10-14-13(4-2)9-8-11-15(14)16-12-17/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 1-ethyl-2-hexyl-3-isocyanatobenzene?
1-ethyl-2-hexyl-3-isocyanatobenzene has a molecular weight of 231.34 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-hexyl-3-isocyanatobenzene is sourced from PubChem (CID 88782236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).