ethyl 1-bromo-6,11-dioxotetracene-5-carboxylate

C21H13BrO4 — CID 101115877

IUPACethyl 1-bromo-6,11-dioxotetracene-5-carboxylate
SMILESCCOC(=O)c1c2c(cc3c(Br)cccc13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H13BrO4/c1-2-26-21(25)18-11-8-5-9-16(22)14(11)10-15-17(18)20(24)13-7-4-3-6-12(13)19(15)23/h3-10H,2H2,1H3
InChIKeyHDPHLAZWRSRBHQ-UHFFFAOYSA-N
MW409.24 g/mol
LogP4.55
Rot. Bonds2

About ethyl 1-bromo-6,11-dioxotetracene-5-carboxylate

ethyl 1-bromo-6,11-dioxotetracene-5-carboxylate (PubChem CID 101115877) has the molecular formula C21H13BrO4 and a molecular weight of 409.24 g/mol. Its IUPAC name is ethyl 1-bromo-6,11-dioxotetracene-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-bromo-6,11-dioxotetracene-5-carboxylate
PubChem CID101115877
Molecular FormulaC21H13BrO4
Molecular Weight409.24 g/mol
Exact Mass408.00
IUPAC Nameethyl 1-bromo-6,11-dioxotetracene-5-carboxylate
SMILESCCOC(=O)c1c2c(cc3c(Br)cccc13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H13BrO4/c1-2-26-21(25)18-11-8-5-9-16(22)14(11)10-15-17(18)20(24)13-7-4-3-6-12(13)19(15)23/h3-10H,2H2,1H3
InChIKeyHDPHLAZWRSRBHQ-UHFFFAOYSA-N
XLogP4.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-bromo-6,11-dioxotetracene-5-carboxylate
CID 11327304
ethyl 1,3-dichloro-6,11-dioxotetracene-5-carboxylate
CID 101115879
ethyl 11-oxobenzo[b]fluorene-10-carboxylate
CID 10946575
ethyl 2,4-dimethyl-6,11-dioxotetracene-5-carboxylate
CID 101115860
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
ethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate
CID 10455426
ethyl 2-methoxy-6,11-dioxobenzo[b]acridine-12-carboxylate
CID 15417172
ethyl 7,12-dioxonaphtho[2,3-a]indolizine-6-carboxylate
CID 12067041
ethyl 2-bromo-6-hydrazinylbenzoate
CID 131011841
ethyl 3-(2-bromophenyl)benzoate
CID 58730981
1-bromonaphthalene;ethyl acetate
CID 174701455

Frequently Asked Questions

What is the IUPAC name of ethyl 1-bromo-6,11-dioxotetracene-5-carboxylate?
The IUPAC name of ethyl 1-bromo-6,11-dioxotetracene-5-carboxylate (CID 101115877) is ethyl 1-bromo-6,11-dioxotetracene-5-carboxylate.
What is the SMILES notation for ethyl 1-bromo-6,11-dioxotetracene-5-carboxylate?
The canonical SMILES for ethyl 1-bromo-6,11-dioxotetracene-5-carboxylate is CCOC(=O)c1c2c(cc3c(Br)cccc13)C(=O)c1ccccc1C2=O.
What is the InChIKey of ethyl 1-bromo-6,11-dioxotetracene-5-carboxylate?
The InChIKey is HDPHLAZWRSRBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrO4/c1-2-26-21(25)18-11-8-5-9-16(22)14(11)10-15-17(18)20(24)13-7-4-3-6-12(13)19(15)23/h3-10H,2H2,1H3.
What are the key properties of ethyl 1-bromo-6,11-dioxotetracene-5-carboxylate?
ethyl 1-bromo-6,11-dioxotetracene-5-carboxylate has a molecular weight of 409.24 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-bromo-6,11-dioxotetracene-5-carboxylate is sourced from PubChem (CID 101115877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).