1-isocyano-4-(6-methoxyhexoxy)benzene

C14H19NO2 — CID 59524872

IUPAC1-isocyano-4-(6-methoxyhexoxy)benzene
SMILES[C-]#[N+]c1ccc(OCCCCCCOC)cc1
InChIInChI=1S/C14H19NO2/c1-15-13-7-9-14(10-8-13)17-12-6-4-3-5-11-16-2/h7-10H,3-6,11-12H2,2H3
InChIKeyNYPULISDHYJDFQ-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.82
Rot. Bonds8

About 1-isocyano-4-(6-methoxyhexoxy)benzene

1-isocyano-4-(6-methoxyhexoxy)benzene (PubChem CID 59524872) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-isocyano-4-(6-methoxyhexoxy)benzene.

Molecular Properties

Compound Name1-isocyano-4-(6-methoxyhexoxy)benzene
PubChem CID59524872
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-isocyano-4-(6-methoxyhexoxy)benzene
SMILES[C-]#[N+]c1ccc(OCCCCCCOC)cc1
InChIInChI=1S/C14H19NO2/c1-15-13-7-9-14(10-8-13)17-12-6-4-3-5-11-16-2/h7-10H,3-6,11-12H2,2H3
InChIKeyNYPULISDHYJDFQ-UHFFFAOYSA-N
XLogP3.82
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-heptoxy-4-(4-isocyanophenyl)benzene
CID 122401532
1-isocyano-4-(4-nonoxyphenyl)benzene
CID 122401531
1-(6-methoxyhexoxy)-4-methylbenzene
CID 71108625
ethane;1-methoxy-4-(4-methoxybutoxy)benzene
CID 143283261
(4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium
CID 58332389
trifluoro-[4-(4-methoxybutoxy)phenyl]boranuide
CID 104648207
3-[4-(4-isocyanophenyl)phenoxy]propan-1-ol
CID 58085326
[4-(2-methoxyethoxy)phenyl]-methylidyneazanium
CID 177451533
1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene
CID 58939456
1-[(3S)-3,7-dimethyloctoxy]-4-isocyanobenzene
CID 102039293
ethane;1-methoxy-4-(3-methoxypropoxy)benzene
CID 143283206
1-(bromomethyl)-4-(4-methoxybutoxy)benzene
CID 102137908

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-4-(6-methoxyhexoxy)benzene?
The IUPAC name of 1-isocyano-4-(6-methoxyhexoxy)benzene (CID 59524872) is 1-isocyano-4-(6-methoxyhexoxy)benzene.
What is the SMILES notation for 1-isocyano-4-(6-methoxyhexoxy)benzene?
The canonical SMILES for 1-isocyano-4-(6-methoxyhexoxy)benzene is [C-]#[N+]c1ccc(OCCCCCCOC)cc1.
What is the InChIKey of 1-isocyano-4-(6-methoxyhexoxy)benzene?
The InChIKey is NYPULISDHYJDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-15-13-7-9-14(10-8-13)17-12-6-4-3-5-11-16-2/h7-10H,3-6,11-12H2,2H3.
What are the key properties of 1-isocyano-4-(6-methoxyhexoxy)benzene?
1-isocyano-4-(6-methoxyhexoxy)benzene has a molecular weight of 233.31 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-4-(6-methoxyhexoxy)benzene is sourced from PubChem (CID 59524872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).