1,4-dibutoxynaphthalene-2-carbonitrile

C19H23NO2 — CID 102193876

IUPAC1,4-dibutoxynaphthalene-2-carbonitrile
SMILESCCCCOc1cc(C#N)c(OCCCC)c2ccccc12
InChIInChI=1S/C19H23NO2/c1-3-5-11-21-18-13-15(14-20)19(22-12-6-4-2)17-10-8-7-9-16(17)18/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyYIKFAZKKOFMWTO-UHFFFAOYSA-N
MW297.40 g/mol
LogP5.07
Rot. Bonds8

About 1,4-dibutoxynaphthalene-2-carbonitrile

1,4-dibutoxynaphthalene-2-carbonitrile (PubChem CID 102193876) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1,4-dibutoxynaphthalene-2-carbonitrile.

Molecular Properties

Compound Name1,4-dibutoxynaphthalene-2-carbonitrile
PubChem CID102193876
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name1,4-dibutoxynaphthalene-2-carbonitrile
SMILESCCCCOc1cc(C#N)c(OCCCC)c2ccccc12
InChIInChI=1S/C19H23NO2/c1-3-5-11-21-18-13-15(14-20)19(22-12-6-4-2)17-10-8-7-9-16(17)18/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyYIKFAZKKOFMWTO-UHFFFAOYSA-N
XLogP5.07
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.40
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-dibutoxynaphthalene
CID 22016411
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1,5-dihexoxynaphthalene-2,6-dicarbonitrile
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2-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289686
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
1-butoxynaphthalene
CID 13262700
1,4-dibutoxyanthracene-2,3-dicarbonitrile
CID 118040405
2-octoxyquinoline-4-carbonitrile
CID 63885669
2-amino-3-pentoxybenzonitrile
CID 104717212
3,4-dihexoxynaphthalen-1-ol
CID 19873008
4-butoxy-2-chloronaphthalen-1-ol
CID 121473081
1,4-didodecoxynaphthalene
CID 21304164

Frequently Asked Questions

What is the IUPAC name of 1,4-dibutoxynaphthalene-2-carbonitrile?
The IUPAC name of 1,4-dibutoxynaphthalene-2-carbonitrile (CID 102193876) is 1,4-dibutoxynaphthalene-2-carbonitrile.
What is the SMILES notation for 1,4-dibutoxynaphthalene-2-carbonitrile?
The canonical SMILES for 1,4-dibutoxynaphthalene-2-carbonitrile is CCCCOc1cc(C#N)c(OCCCC)c2ccccc12.
What is the InChIKey of 1,4-dibutoxynaphthalene-2-carbonitrile?
The InChIKey is YIKFAZKKOFMWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-3-5-11-21-18-13-15(14-20)19(22-12-6-4-2)17-10-8-7-9-16(17)18/h7-10,13H,3-6,11-12H2,1-2H3.
What are the key properties of 1,4-dibutoxynaphthalene-2-carbonitrile?
1,4-dibutoxynaphthalene-2-carbonitrile has a molecular weight of 297.40 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibutoxynaphthalene-2-carbonitrile is sourced from PubChem (CID 102193876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).