5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione

C14H12O4 — CID 10752785

IUPAC5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione
SMILESCOc1cc2c(cc1OC)Cc1c(c(=O)c1=O)C2
InChIInChI=1S/C14H12O4/c1-17-11-5-7-3-9-10(14(16)13(9)15)4-8(7)6-12(11)18-2/h5-6H,3-4H2,1-2H3
InChIKeyJLXNMQSCQBNSOQ-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.79
Rot. Bonds2

About 5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione

5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione (PubChem CID 10752785) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione.

Molecular Properties

Compound Name5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione
PubChem CID10752785
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione
SMILESCOc1cc2c(cc1OC)Cc1c(c(=O)c1=O)C2
InChIInChI=1S/C14H12O4/c1-17-11-5-7-3-9-10(14(16)13(9)15)4-8(7)6-12(11)18-2/h5-6H,3-4H2,1-2H3
InChIKeyJLXNMQSCQBNSOQ-UHFFFAOYSA-N
XLogP0.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 4140999
7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
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6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde
CID 164843046
12,13-dimethoxynonacyclo[50.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50]hexapentaconta-1(56),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54-tetracosaene-2,23-dione
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CID 100914359
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CID 102346372
5,6,12,13,19-pentamethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(17),3,5,7,10,12,14,18,20-nonaene
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CID 14985069
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
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CID 77230927

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione?
The IUPAC name of 5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione (CID 10752785) is 5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione.
What is the SMILES notation for 5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione?
The canonical SMILES for 5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione is COc1cc2c(cc1OC)Cc1c(c(=O)c1=O)C2.
What is the InChIKey of 5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione?
The InChIKey is JLXNMQSCQBNSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-17-11-5-7-3-9-10(14(16)13(9)15)4-8(7)6-12(11)18-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione?
5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione has a molecular weight of 244.25 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione is sourced from PubChem (CID 10752785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).