5,8-dioxo-6,7-dipropoxynaphthalene-2-carbonitrile

C17H17NO4 — CID 149158683

IUPAC5,8-dioxo-6,7-dipropoxynaphthalene-2-carbonitrile
SMILESCCCOC1=C(OCCC)C(=O)c2cc(C#N)ccc2C1=O
InChIInChI=1S/C17H17NO4/c1-3-7-21-16-14(19)12-6-5-11(10-18)9-13(12)15(20)17(16)22-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyVFXUZOHTEOMGCA-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.00
Rot. Bonds6

About 5,8-dioxo-6,7-dipropoxynaphthalene-2-carbonitrile

5,8-dioxo-6,7-dipropoxynaphthalene-2-carbonitrile (PubChem CID 149158683) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 5,8-dioxo-6,7-dipropoxynaphthalene-2-carbonitrile.

Molecular Properties

Compound Name5,8-dioxo-6,7-dipropoxynaphthalene-2-carbonitrile
PubChem CID149158683
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name5,8-dioxo-6,7-dipropoxynaphthalene-2-carbonitrile
SMILESCCCOC1=C(OCCC)C(=O)c2cc(C#N)ccc2C1=O
InChIInChI=1S/C17H17NO4/c1-3-7-21-16-14(19)12-6-5-11(10-18)9-13(12)15(20)17(16)22-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyVFXUZOHTEOMGCA-UHFFFAOYSA-N
XLogP3.00
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

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25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 5,8-dioxo-6,7-dipropoxynaphthalene-2-carbonitrile?
The IUPAC name of 5,8-dioxo-6,7-dipropoxynaphthalene-2-carbonitrile (CID 149158683) is 5,8-dioxo-6,7-dipropoxynaphthalene-2-carbonitrile.
What is the SMILES notation for 5,8-dioxo-6,7-dipropoxynaphthalene-2-carbonitrile?
The canonical SMILES for 5,8-dioxo-6,7-dipropoxynaphthalene-2-carbonitrile is CCCOC1=C(OCCC)C(=O)c2cc(C#N)ccc2C1=O.
What is the InChIKey of 5,8-dioxo-6,7-dipropoxynaphthalene-2-carbonitrile?
The InChIKey is VFXUZOHTEOMGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-3-7-21-16-14(19)12-6-5-11(10-18)9-13(12)15(20)17(16)22-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 5,8-dioxo-6,7-dipropoxynaphthalene-2-carbonitrile?
5,8-dioxo-6,7-dipropoxynaphthalene-2-carbonitrile has a molecular weight of 299.33 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dioxo-6,7-dipropoxynaphthalene-2-carbonitrile is sourced from PubChem (CID 149158683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).