methyl 4-bromo-1-oxo-4H-isoquinoline-3-carboxylate

C11H8BrNO3 — CID 76818303

IUPACmethyl 4-bromo-1-oxo-4H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1=NC(=O)c2ccccc2C1Br
InChIInChI=1S/C11H8BrNO3/c1-16-11(15)9-8(12)6-4-2-3-5-7(6)10(14)13-9/h2-5,8H,1H3
InChIKeyVQOZIAIWTQMCCL-UHFFFAOYSA-N
MW282.09 g/mol
LogP1.89
Rot. Bonds1

About methyl 4-bromo-1-oxo-4H-isoquinoline-3-carboxylate

methyl 4-bromo-1-oxo-4H-isoquinoline-3-carboxylate (PubChem CID 76818303) has the molecular formula C11H8BrNO3 and a molecular weight of 282.09 g/mol. Its IUPAC name is methyl 4-bromo-1-oxo-4H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-1-oxo-4H-isoquinoline-3-carboxylate
PubChem CID76818303
Molecular FormulaC11H8BrNO3
Molecular Weight282.09 g/mol
Exact Mass280.97
IUPAC Namemethyl 4-bromo-1-oxo-4H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1=NC(=O)c2ccccc2C1Br
InChIInChI=1S/C11H8BrNO3/c1-16-11(15)9-8(12)6-4-2-3-5-7(6)10(14)13-9/h2-5,8H,1H3
InChIKeyVQOZIAIWTQMCCL-UHFFFAOYSA-N
XLogP1.89
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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11bH-indeno[2,1-c]isoquinoline-5,7-dione
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methyl 9-(difluoromethoxy)-9H-fluorene-3-carboxylate
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methyl (4R)-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-4H-1,2-benzoxazine-3-carboxylate
CID 10880448
tetramethyl heptacyclo[14.6.2.25,12.02,15.04,13.06,11.017,22]hexacosa-2(15),3,6,8,10,13,17,19,21,23,25-undecaene-23,24,25,26-tetracarboxylate
CID 44725155

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1-oxo-4H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 4-bromo-1-oxo-4H-isoquinoline-3-carboxylate (CID 76818303) is methyl 4-bromo-1-oxo-4H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-1-oxo-4H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-bromo-1-oxo-4H-isoquinoline-3-carboxylate is COC(=O)C1=NC(=O)c2ccccc2C1Br.
What is the InChIKey of methyl 4-bromo-1-oxo-4H-isoquinoline-3-carboxylate?
The InChIKey is VQOZIAIWTQMCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3/c1-16-11(15)9-8(12)6-4-2-3-5-7(6)10(14)13-9/h2-5,8H,1H3.
What are the key properties of methyl 4-bromo-1-oxo-4H-isoquinoline-3-carboxylate?
methyl 4-bromo-1-oxo-4H-isoquinoline-3-carboxylate has a molecular weight of 282.09 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1-oxo-4H-isoquinoline-3-carboxylate is sourced from PubChem (CID 76818303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).