2-benzoyl-5-methoxycyclohexa-2,5-diene-1,4-dione

C14H10O4 — CID 6710718

IUPAC2-benzoyl-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(C(=O)c2ccccc2)=CC1=O
InChIInChI=1S/C14H10O4/c1-18-13-8-11(15)10(7-12(13)16)14(17)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyKCINGKZYPYEEGX-UHFFFAOYSA-N
MW242.23 g/mol
LogP1.48
Rot. Bonds3

About 2-benzoyl-5-methoxycyclohexa-2,5-diene-1,4-dione

2-benzoyl-5-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 6710718) has the molecular formula C14H10O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-benzoyl-5-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-benzoyl-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID6710718
Molecular FormulaC14H10O4
Molecular Weight242.23 g/mol
Exact Mass242.06
IUPAC Name2-benzoyl-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(C(=O)c2ccccc2)=CC1=O
InChIInChI=1S/C14H10O4/c1-18-13-8-11(15)10(7-12(13)16)14(17)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyKCINGKZYPYEEGX-UHFFFAOYSA-N
XLogP1.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-5-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-benzoyl-5-methoxycyclohexa-2,5-diene-1,4-dione (CID 6710718) is 2-benzoyl-5-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-benzoyl-5-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-benzoyl-5-methoxycyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(C(=O)c2ccccc2)=CC1=O.
What is the InChIKey of 2-benzoyl-5-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is KCINGKZYPYEEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4/c1-18-13-8-11(15)10(7-12(13)16)14(17)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of 2-benzoyl-5-methoxycyclohexa-2,5-diene-1,4-dione?
2-benzoyl-5-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 242.23 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-5-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 6710718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).