12-chloro-4-propyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione

C15H11ClO3 — CID 53376151

IUPAC12-chloro-4-propyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione
SMILESCCCC1=COC2=C(Cl)C(=O)C(=O)c3cccc1c32
InChIInChI=1S/C15H11ClO3/c1-2-4-8-7-19-15-11-9(8)5-3-6-10(11)13(17)14(18)12(15)16/h3,5-7H,2,4H2,1H3
InChIKeyJWYYKTVJZWAQNO-UHFFFAOYSA-N
MW274.70 g/mol
LogP3.53
Rot. Bonds2

About 12-chloro-4-propyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione

12-chloro-4-propyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione (PubChem CID 53376151) has the molecular formula C15H11ClO3 and a molecular weight of 274.70 g/mol. Its IUPAC name is 12-chloro-4-propyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione.

Molecular Properties

Compound Name12-chloro-4-propyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione
PubChem CID53376151
Molecular FormulaC15H11ClO3
Molecular Weight274.70 g/mol
Exact Mass274.04
IUPAC Name12-chloro-4-propyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione
SMILESCCCC1=COC2=C(Cl)C(=O)C(=O)c3cccc1c32
InChIInChI=1S/C15H11ClO3/c1-2-4-8-7-19-15-11-9(8)5-3-6-10(11)13(17)14(18)12(15)16/h3,5-7H,2,4H2,1H3
InChIKeyJWYYKTVJZWAQNO-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Beta-Lapachone
CID 3885
Mansonone F
CID 94304
NAPHTHO(1,8-bc)PYRAN-7,8-DIONE, 6,9-DIMETHYL-3-(4-METHYL-3-PENTENYL)-
CID 57525
Q 22 2,3-Dihydro-2-(1-methylethenyl)naphtho(1,2-B)furan-4,5-dione
CID 4301570
4-Ethoxynaphthalene-1,2-dione
CID 343759
Mansonone E
CID 94303
(3R)-Dunnione, (rel)-
CID 53322969
2,3-Dihydronaphtho[1,2-b]furan-4,5-dione
CID 599130
Nor-Beta-Lapachone
CID 5249188
3-Bromo-2,2-dimethylbenzo[h]chromene-5,6-dione
CID 20662782
Dunnione
CID 262097
9-Chloro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
CID 10423613

Frequently Asked Questions

What is the IUPAC name of 12-chloro-4-propyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione?
The IUPAC name of 12-chloro-4-propyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione (CID 53376151) is 12-chloro-4-propyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione.
What is the SMILES notation for 12-chloro-4-propyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione?
The canonical SMILES for 12-chloro-4-propyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione is CCCC1=COC2=C(Cl)C(=O)C(=O)c3cccc1c32.
What is the InChIKey of 12-chloro-4-propyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione?
The InChIKey is JWYYKTVJZWAQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO3/c1-2-4-8-7-19-15-11-9(8)5-3-6-10(11)13(17)14(18)12(15)16/h3,5-7H,2,4H2,1H3.
What are the key properties of 12-chloro-4-propyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione?
12-chloro-4-propyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione has a molecular weight of 274.70 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-4-propyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione is sourced from PubChem (CID 53376151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).