1,4-dibutoxynaphthalene-2,3-dicarbonitrile

C20H22N2O2 — CID 4560580

IUPAC1,4-dibutoxynaphthalene-2,3-dicarbonitrile
SMILESCCCCOc1c(C#N)c(C#N)c(OCCCC)c2ccccc12
InChIInChI=1S/C20H22N2O2/c1-3-5-11-23-19-15-9-7-8-10-16(15)20(24-12-6-4-2)18(14-22)17(19)13-21/h7-10H,3-6,11-12H2,1-2H3
InChIKeyYXJSABMTZAXNKC-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.94
Rot. Bonds8

About 1,4-dibutoxynaphthalene-2,3-dicarbonitrile

1,4-dibutoxynaphthalene-2,3-dicarbonitrile (PubChem CID 4560580) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1,4-dibutoxynaphthalene-2,3-dicarbonitrile.

Molecular Properties

Compound Name1,4-dibutoxynaphthalene-2,3-dicarbonitrile
PubChem CID4560580
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name1,4-dibutoxynaphthalene-2,3-dicarbonitrile
SMILESCCCCOc1c(C#N)c(C#N)c(OCCCC)c2ccccc12
InChIInChI=1S/C20H22N2O2/c1-3-5-11-23-19-15-9-7-8-10-16(15)20(24-12-6-4-2)18(14-22)17(19)13-21/h7-10H,3-6,11-12H2,1-2H3
InChIKeyYXJSABMTZAXNKC-UHFFFAOYSA-N
XLogP4.94
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dibutoxynaphthalene-2,3-dicarbonitrile?
The IUPAC name of 1,4-dibutoxynaphthalene-2,3-dicarbonitrile (CID 4560580) is 1,4-dibutoxynaphthalene-2,3-dicarbonitrile.
What is the SMILES notation for 1,4-dibutoxynaphthalene-2,3-dicarbonitrile?
The canonical SMILES for 1,4-dibutoxynaphthalene-2,3-dicarbonitrile is CCCCOc1c(C#N)c(C#N)c(OCCCC)c2ccccc12.
What is the InChIKey of 1,4-dibutoxynaphthalene-2,3-dicarbonitrile?
The InChIKey is YXJSABMTZAXNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-3-5-11-23-19-15-9-7-8-10-16(15)20(24-12-6-4-2)18(14-22)17(19)13-21/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of 1,4-dibutoxynaphthalene-2,3-dicarbonitrile?
1,4-dibutoxynaphthalene-2,3-dicarbonitrile has a molecular weight of 322.41 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibutoxynaphthalene-2,3-dicarbonitrile is sourced from PubChem (CID 4560580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).