2-(4-methylphenoxy)cyclohexa-2,5-diene-1,4-dione

C13H10O3 — CID 20698055

IUPAC2-(4-methylphenoxy)cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc(OC2=CC(=O)C=CC2=O)cc1
InChIInChI=1S/C13H10O3/c1-9-2-5-11(6-3-9)16-13-8-10(14)4-7-12(13)15/h2-8H,1H3
InChIKeyLZRDUFHHSPOOJI-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.97
Rot. Bonds2

About 2-(4-methylphenoxy)cyclohexa-2,5-diene-1,4-dione

2-(4-methylphenoxy)cyclohexa-2,5-diene-1,4-dione (PubChem CID 20698055) has the molecular formula C13H10O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-(4-methylphenoxy)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(4-methylphenoxy)cyclohexa-2,5-diene-1,4-dione
PubChem CID20698055
Molecular FormulaC13H10O3
Molecular Weight214.22 g/mol
Exact Mass214.06
IUPAC Name2-(4-methylphenoxy)cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc(OC2=CC(=O)C=CC2=O)cc1
InChIInChI=1S/C13H10O3/c1-9-2-5-11(6-3-9)16-13-8-10(14)4-7-12(13)15/h2-8H,1H3
InChIKeyLZRDUFHHSPOOJI-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(4-methylphenoxy)benzene;dihydrofluoride
CID 174481204
5-methoxy-2-(4-methylphenoxy)naphthalene-1,4-dione
CID 122185484
2-methylcyclohexa-2,5-diene-1,4-dione
CID 141014502
2-ethylperoxycyclohexa-2,5-diene-1,4-dione
CID 88507734
2,3-bis(4-methylphenoxy)naphthalene-1,4-dione
CID 14091253
tris(cyclohexa-2,5-diene-1,4-dione);ethane;methane;molecular iodine;bis(1,4-xylene);ditriiodide;hydroiodide
CID 159704406
ethane;1-methoxy-4-(4-methylphenoxy)benzene;sulfur monoxide
CID 91209459
[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)methanone
CID 22389585
[4-(4-methylphenoxy)phenyl]azanium
CID 142074955
1-methyl-4-phenoxybenzene;phthalic acid
CID 70486584
formaldehyde;1-[4-(4-methoxyphenyl)phenyl]-4-[4-(4-methylphenyl)phenoxy]benzene
CID 144891551
1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene
CID 159470463

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(4-methylphenoxy)cyclohexa-2,5-diene-1,4-dione (CID 20698055) is 2-(4-methylphenoxy)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(4-methylphenoxy)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(4-methylphenoxy)cyclohexa-2,5-diene-1,4-dione is Cc1ccc(OC2=CC(=O)C=CC2=O)cc1.
What is the InChIKey of 2-(4-methylphenoxy)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is LZRDUFHHSPOOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3/c1-9-2-5-11(6-3-9)16-13-8-10(14)4-7-12(13)15/h2-8H,1H3.
What are the key properties of 2-(4-methylphenoxy)cyclohexa-2,5-diene-1,4-dione?
2-(4-methylphenoxy)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 214.22 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 20698055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).