6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid

C14H14BrNO4 — CID 123756935

IUPAC6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid
SMILESO=C1CC2(CCCN(C(=O)O)C2)Oc2ccc(Br)cc21
InChIInChI=1S/C14H14BrNO4/c15-9-2-3-12-10(6-9)11(17)7-14(20-12)4-1-5-16(8-14)13(18)19/h2-3,6H,1,4-5,7-8H2,(H,18,19)
InChIKeyZUSQFXHABQYYRR-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.93
Rot. Bonds

About 6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid

6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid (PubChem CID 123756935) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid
PubChem CID123756935
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid
SMILESO=C1CC2(CCCN(C(=O)O)C2)Oc2ccc(Br)cc21
InChIInChI=1S/C14H14BrNO4/c15-9-2-3-12-10(6-9)11(17)7-14(20-12)4-1-5-16(8-14)13(18)19/h2-3,6H,1,4-5,7-8H2,(H,18,19)
InChIKeyZUSQFXHABQYYRR-UHFFFAOYSA-N
XLogP2.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid?
The IUPAC name of 6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid (CID 123756935) is 6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for 6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid?
The canonical SMILES for 6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid is O=C1CC2(CCCN(C(=O)O)C2)Oc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid?
The InChIKey is ZUSQFXHABQYYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c15-9-2-3-12-10(6-9)11(17)7-14(20-12)4-1-5-16(8-14)13(18)19/h2-3,6H,1,4-5,7-8H2,(H,18,19).
What are the key properties of 6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid?
6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid has a molecular weight of 340.17 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 123756935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).