3-methoxy-2-propan-2-yl-5-(pyridin-3-yloxymethyl)cyclohexa-2,5-diene-1,4-dione

C16H17NO4 — CID 122183892

IUPAC3-methoxy-2-propan-2-yl-5-(pyridin-3-yloxymethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)C=C(COc2cccnc2)C1=O
InChIInChI=1S/C16H17NO4/c1-10(2)14-13(18)7-11(15(19)16(14)20-3)9-21-12-5-4-6-17-8-12/h4-8,10H,9H2,1-3H3
InChIKeyRGILWVBTKSMNFE-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.10
Rot. Bonds5

About 3-methoxy-2-propan-2-yl-5-(pyridin-3-yloxymethyl)cyclohexa-2,5-diene-1,4-dione

3-methoxy-2-propan-2-yl-5-(pyridin-3-yloxymethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 122183892) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-methoxy-2-propan-2-yl-5-(pyridin-3-yloxymethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-methoxy-2-propan-2-yl-5-(pyridin-3-yloxymethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID122183892
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-methoxy-2-propan-2-yl-5-(pyridin-3-yloxymethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)C=C(COc2cccnc2)C1=O
InChIInChI=1S/C16H17NO4/c1-10(2)14-13(18)7-11(15(19)16(14)20-3)9-21-12-5-4-6-17-8-12/h4-8,10H,9H2,1-3H3
InChIKeyRGILWVBTKSMNFE-UHFFFAOYSA-N
XLogP2.10
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-propan-2-yl-5-(pyridin-3-yloxymethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-methoxy-2-propan-2-yl-5-(pyridin-3-yloxymethyl)cyclohexa-2,5-diene-1,4-dione (CID 122183892) is 3-methoxy-2-propan-2-yl-5-(pyridin-3-yloxymethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-methoxy-2-propan-2-yl-5-(pyridin-3-yloxymethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-methoxy-2-propan-2-yl-5-(pyridin-3-yloxymethyl)cyclohexa-2,5-diene-1,4-dione is COC1=C(C(C)C)C(=O)C=C(COc2cccnc2)C1=O.
What is the InChIKey of 3-methoxy-2-propan-2-yl-5-(pyridin-3-yloxymethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is RGILWVBTKSMNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10(2)14-13(18)7-11(15(19)16(14)20-3)9-21-12-5-4-6-17-8-12/h4-8,10H,9H2,1-3H3.
What are the key properties of 3-methoxy-2-propan-2-yl-5-(pyridin-3-yloxymethyl)cyclohexa-2,5-diene-1,4-dione?
3-methoxy-2-propan-2-yl-5-(pyridin-3-yloxymethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 287.31 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-propan-2-yl-5-(pyridin-3-yloxymethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 122183892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).