methyl 6-bromo-2-oxo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-10-carboxylate

C16H10BrNO3 — CID 59677371

IUPACmethyl 6-bromo-2-oxo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-10-carboxylate
SMILESCOC(=O)c1cc2cc(Br)cnc2c(=O)c2ccccc12
InChIInChI=1S/C16H10BrNO3/c1-21-16(20)13-7-9-6-10(17)8-18-14(9)15(19)12-5-3-2-4-11(12)13/h2-8H,1H3
InChIKeyCWCJQOQZQMJYCP-UHFFFAOYSA-N
MW344.16 g/mol
LogP3.30
Rot. Bonds1

About methyl 6-bromo-2-oxo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-10-carboxylate

methyl 6-bromo-2-oxo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-10-carboxylate (PubChem CID 59677371) has the molecular formula C16H10BrNO3 and a molecular weight of 344.16 g/mol. Its IUPAC name is methyl 6-bromo-2-oxo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-10-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-oxo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-10-carboxylate
PubChem CID59677371
Molecular FormulaC16H10BrNO3
Molecular Weight344.16 g/mol
Exact Mass342.98
IUPAC Namemethyl 6-bromo-2-oxo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-10-carboxylate
SMILESCOC(=O)c1cc2cc(Br)cnc2c(=O)c2ccccc12
InChIInChI=1S/C16H10BrNO3/c1-21-16(20)13-7-9-6-10(17)8-18-14(9)15(19)12-5-3-2-4-11(12)13/h2-8H,1H3
InChIKeyCWCJQOQZQMJYCP-UHFFFAOYSA-N
XLogP3.30
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6-bromo-2-oxo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-oxo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-10-carboxylate?
The IUPAC name of methyl 6-bromo-2-oxo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-10-carboxylate (CID 59677371) is methyl 6-bromo-2-oxo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-10-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-oxo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-10-carboxylate?
The canonical SMILES for methyl 6-bromo-2-oxo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-10-carboxylate is COC(=O)c1cc2cc(Br)cnc2c(=O)c2ccccc12.
What is the InChIKey of methyl 6-bromo-2-oxo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-10-carboxylate?
The InChIKey is CWCJQOQZQMJYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO3/c1-21-16(20)13-7-9-6-10(17)8-18-14(9)15(19)12-5-3-2-4-11(12)13/h2-8H,1H3.
What are the key properties of methyl 6-bromo-2-oxo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-10-carboxylate?
methyl 6-bromo-2-oxo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-10-carboxylate has a molecular weight of 344.16 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-oxo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-10-carboxylate is sourced from PubChem (CID 59677371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).