4-[5-[(5-isocyano-2-pyridinyl)oxy]pentoxy]benzonitrile

C18H17N3O2 — CID 164761992

IUPAC4-[5-[(5-isocyano-2-pyridinyl)oxy]pentoxy]benzonitrile
SMILES[C-]#[N+]c1ccc(OCCCCCOc2ccc(C#N)cc2)nc1
InChIInChI=1S/C18H17N3O2/c1-20-16-7-10-18(21-14-16)23-12-4-2-3-11-22-17-8-5-15(13-19)6-9-17/h5-10,14H,2-4,11-12H2
InChIKeyWALYCCDTBNRZFQ-UHFFFAOYSA-N
MW307.35 g/mol
LogP4.13
Rot. Bonds8

About 4-[5-[(5-isocyano-2-pyridinyl)oxy]pentoxy]benzonitrile

4-[5-[(5-isocyano-2-pyridinyl)oxy]pentoxy]benzonitrile (PubChem CID 164761992) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[5-[(5-isocyano-2-pyridinyl)oxy]pentoxy]benzonitrile.

Molecular Properties

Compound Name4-[5-[(5-isocyano-2-pyridinyl)oxy]pentoxy]benzonitrile
PubChem CID164761992
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name4-[5-[(5-isocyano-2-pyridinyl)oxy]pentoxy]benzonitrile
SMILES[C-]#[N+]c1ccc(OCCCCCOc2ccc(C#N)cc2)nc1
InChIInChI=1S/C18H17N3O2/c1-20-16-7-10-18(21-14-16)23-12-4-2-3-11-22-17-8-5-15(13-19)6-9-17/h5-10,14H,2-4,11-12H2
InChIKeyWALYCCDTBNRZFQ-UHFFFAOYSA-N
XLogP4.13
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

6-[5-(4-cyanophenoxy)pentoxy]pyridine-3-carbonitrile
CID 150538263
5-[5-(4-cyanophenoxy)pentoxy]pyrazine-2-carbonitrile
CID 148585014
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
CID 102084171
4-decoxybenzonitrile
CID 19021371
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
4-[3-[4-[3-(4-isocyanophenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzonitrile
CID 58996405
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
CID 88918404
CID 88918404
4-(4-isocyanophenyl)benzonitrile
CID 22899905
1-isocyano-4-(6-methoxyhexoxy)benzene
CID 59524872
1-heptoxy-4-(4-isocyanophenyl)benzene
CID 122401532

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-isocyano-2-pyridinyl)oxy]pentoxy]benzonitrile?
The IUPAC name of 4-[5-[(5-isocyano-2-pyridinyl)oxy]pentoxy]benzonitrile (CID 164761992) is 4-[5-[(5-isocyano-2-pyridinyl)oxy]pentoxy]benzonitrile.
What is the SMILES notation for 4-[5-[(5-isocyano-2-pyridinyl)oxy]pentoxy]benzonitrile?
The canonical SMILES for 4-[5-[(5-isocyano-2-pyridinyl)oxy]pentoxy]benzonitrile is [C-]#[N+]c1ccc(OCCCCCOc2ccc(C#N)cc2)nc1.
What is the InChIKey of 4-[5-[(5-isocyano-2-pyridinyl)oxy]pentoxy]benzonitrile?
The InChIKey is WALYCCDTBNRZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-20-16-7-10-18(21-14-16)23-12-4-2-3-11-22-17-8-5-15(13-19)6-9-17/h5-10,14H,2-4,11-12H2.
What are the key properties of 4-[5-[(5-isocyano-2-pyridinyl)oxy]pentoxy]benzonitrile?
4-[5-[(5-isocyano-2-pyridinyl)oxy]pentoxy]benzonitrile has a molecular weight of 307.35 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-isocyano-2-pyridinyl)oxy]pentoxy]benzonitrile is sourced from PubChem (CID 164761992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).