6-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione

C15H15NO5 — CID 85240408

IUPAC6-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCC(=NO)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O
InChIInChI=1S/C15H15NO5/c1-4-9(16-19)8-7-12(20-2)13-10(17)5-6-11(18)14(13)15(8)21-3/h5-7,19H,4H2,1-3H3
InChIKeyLXUWVDLLQGPISS-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.23
Rot. Bonds4

About 6-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione

6-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione (PubChem CID 85240408) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 6-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name6-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione
PubChem CID85240408
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name6-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione
SMILESCCC(=NO)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O
InChIInChI=1S/C15H15NO5/c1-4-9(16-19)8-7-12(20-2)13-10(17)5-6-11(18)14(13)15(8)21-3/h5-7,19H,4H2,1-3H3
InChIKeyLXUWVDLLQGPISS-UHFFFAOYSA-N
XLogP2.23
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(E)-C-heptyl-N-hydroxycarbonimidoyl]-5,8-dimethoxynaphthalene-1,4-dione
CID 10594625
6-(C-hexyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 86206538
[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)pentylideneamino] propanoate
CID 142629355
[[1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)-4-methylpentylidene]amino] propanoate
CID 142629327
6-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-5,8-dimethoxynaphthalene-1,4-dione
CID 11209917
5,8-dimethoxy-6-[(Z)-C-nonyl-N-propoxycarbonimidoyl]naphthalene-1,4-dione
CID 177424672
6-[(E)-C-decyl-N-propoxycarbonimidoyl]-5,8-dimethoxynaphthalene-1,4-dione
CID 10551239
6-decanoyl-5,8-dimethoxynaphthalene-1,4-dione
CID 10809297
6-(1-hydroxy-4-oxopentyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 14083913
6-(1-azido-4-methylpentyl)-5,8-dimethoxynaphthalene-1,4-dione
CID 86205895
6-[(E)-heptoxyiminomethyl]-5,8-dimethoxynaphthalene-1,4-dione
CID 12043295
1-(1,4-dimethoxy-5,8-dioxonaphthalen-2-yl)heptyl hexanoate
CID 11004512

Frequently Asked Questions

What is the IUPAC name of 6-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 6-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione (CID 85240408) is 6-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 6-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 6-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione is CCC(=NO)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O.
What is the InChIKey of 6-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione?
The InChIKey is LXUWVDLLQGPISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-4-9(16-19)8-7-12(20-2)13-10(17)5-6-11(18)14(13)15(8)21-3/h5-7,19H,4H2,1-3H3.
What are the key properties of 6-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione?
6-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione has a molecular weight of 289.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(C-ethyl-N-hydroxycarbonimidoyl)-5,8-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 85240408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).