2-(3,3-dimethoxypropylimino)naphthalene-1,4-dione

C15H17NO4 — CID 7157446

IUPAC2-(3,3-dimethoxypropylimino)naphthalene-1,4-dione
SMILESCOC(CC/N=C1\CC(=O)c2ccccc2C1=O)OC
InChIInChI=1S/C15H17NO4/c1-19-14(20-2)7-8-16-12-9-13(17)10-5-3-4-6-11(10)15(12)18/h3-6,14H,7-9H2,1-2H3/b16-12+
InChIKeyFHPSXXZZPGDYIQ-FOWTUZBSSA-N
MW275.30 g/mol
LogP1.91
Rot. Bonds5

About 2-(3,3-dimethoxypropylimino)naphthalene-1,4-dione

2-(3,3-dimethoxypropylimino)naphthalene-1,4-dione (PubChem CID 7157446) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-(3,3-dimethoxypropylimino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3,3-dimethoxypropylimino)naphthalene-1,4-dione
PubChem CID7157446
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-(3,3-dimethoxypropylimino)naphthalene-1,4-dione
SMILESCOC(CC/N=C1\CC(=O)c2ccccc2C1=O)OC
InChIInChI=1S/C15H17NO4/c1-19-14(20-2)7-8-16-12-9-13(17)10-5-3-4-6-11(10)15(12)18/h3-6,14H,7-9H2,1-2H3/b16-12+
InChIKeyFHPSXXZZPGDYIQ-FOWTUZBSSA-N
XLogP1.91
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethoxypropylimino)naphthalene-1,4-dione?
The IUPAC name of 2-(3,3-dimethoxypropylimino)naphthalene-1,4-dione (CID 7157446) is 2-(3,3-dimethoxypropylimino)naphthalene-1,4-dione.
What is the SMILES notation for 2-(3,3-dimethoxypropylimino)naphthalene-1,4-dione?
The canonical SMILES for 2-(3,3-dimethoxypropylimino)naphthalene-1,4-dione is COC(CC/N=C1\CC(=O)c2ccccc2C1=O)OC.
What is the InChIKey of 2-(3,3-dimethoxypropylimino)naphthalene-1,4-dione?
The InChIKey is FHPSXXZZPGDYIQ-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-14(20-2)7-8-16-12-9-13(17)10-5-3-4-6-11(10)15(12)18/h3-6,14H,7-9H2,1-2H3/b16-12+.
What are the key properties of 2-(3,3-dimethoxypropylimino)naphthalene-1,4-dione?
2-(3,3-dimethoxypropylimino)naphthalene-1,4-dione has a molecular weight of 275.30 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethoxypropylimino)naphthalene-1,4-dione is sourced from PubChem (CID 7157446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).