8-chloro-4,7,12-trihydroxy-3-methyl-3,4-dihydro-2H-tetracene-1,6,11-trione

C19H13ClO6 — CID 10133897

IUPAC8-chloro-4,7,12-trihydroxy-3-methyl-3,4-dihydro-2H-tetracene-1,6,11-trione
SMILESCC1CC(=O)c2c(cc3c(c2O)C(=O)c2ccc(Cl)c(O)c2C3=O)C1O
InChIInChI=1S/C19H13ClO6/c1-6-4-11(21)12-8(15(6)22)5-9-14(19(12)26)16(23)7-2-3-10(20)18(25)13(7)17(9)24/h2-3,5-6,15,22,25-26H,4H2,1H3
InChIKeyVYZRGVNZHYVQDP-UHFFFAOYSA-N
MW372.76 g/mol
LogP2.78
Rot. Bonds

About 8-chloro-4,7,12-trihydroxy-3-methyl-3,4-dihydro-2H-tetracene-1,6,11-trione

8-chloro-4,7,12-trihydroxy-3-methyl-3,4-dihydro-2H-tetracene-1,6,11-trione (PubChem CID 10133897) has the molecular formula C19H13ClO6 and a molecular weight of 372.76 g/mol. Its IUPAC name is 8-chloro-4,7,12-trihydroxy-3-methyl-3,4-dihydro-2H-tetracene-1,6,11-trione.

Molecular Properties

Compound Name8-chloro-4,7,12-trihydroxy-3-methyl-3,4-dihydro-2H-tetracene-1,6,11-trione
PubChem CID10133897
Molecular FormulaC19H13ClO6
Molecular Weight372.76 g/mol
Exact Mass372.04
IUPAC Name8-chloro-4,7,12-trihydroxy-3-methyl-3,4-dihydro-2H-tetracene-1,6,11-trione
SMILESCC1CC(=O)c2c(cc3c(c2O)C(=O)c2ccc(Cl)c(O)c2C3=O)C1O
InChIInChI=1S/C19H13ClO6/c1-6-4-11(21)12-8(15(6)22)5-9-14(19(12)26)16(23)7-2-3-10(20)18(25)13(7)17(9)24/h2-3,5-6,15,22,25-26H,4H2,1H3
InChIKeyVYZRGVNZHYVQDP-UHFFFAOYSA-N
XLogP2.78
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4,7,12-trihydroxy-3-methyl-3,4-dihydro-2H-tetracene-1,6,11-trione?
The IUPAC name of 8-chloro-4,7,12-trihydroxy-3-methyl-3,4-dihydro-2H-tetracene-1,6,11-trione (CID 10133897) is 8-chloro-4,7,12-trihydroxy-3-methyl-3,4-dihydro-2H-tetracene-1,6,11-trione.
What is the SMILES notation for 8-chloro-4,7,12-trihydroxy-3-methyl-3,4-dihydro-2H-tetracene-1,6,11-trione?
The canonical SMILES for 8-chloro-4,7,12-trihydroxy-3-methyl-3,4-dihydro-2H-tetracene-1,6,11-trione is CC1CC(=O)c2c(cc3c(c2O)C(=O)c2ccc(Cl)c(O)c2C3=O)C1O.
What is the InChIKey of 8-chloro-4,7,12-trihydroxy-3-methyl-3,4-dihydro-2H-tetracene-1,6,11-trione?
The InChIKey is VYZRGVNZHYVQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO6/c1-6-4-11(21)12-8(15(6)22)5-9-14(19(12)26)16(23)7-2-3-10(20)18(25)13(7)17(9)24/h2-3,5-6,15,22,25-26H,4H2,1H3.
What are the key properties of 8-chloro-4,7,12-trihydroxy-3-methyl-3,4-dihydro-2H-tetracene-1,6,11-trione?
8-chloro-4,7,12-trihydroxy-3-methyl-3,4-dihydro-2H-tetracene-1,6,11-trione has a molecular weight of 372.76 g/mol, XLogP of 2.78, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4,7,12-trihydroxy-3-methyl-3,4-dihydro-2H-tetracene-1,6,11-trione is sourced from PubChem (CID 10133897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).