4-amino-6-bromospiro[3H-chromene-2,3'-oxane]-4-carboxylic acid

C14H16BrNO4 — CID 58424737

IUPAC4-amino-6-bromospiro[3H-chromene-2,3'-oxane]-4-carboxylic acid
SMILESNC1(C(=O)O)CC2(CCCOC2)Oc2ccc(Br)cc21
InChIInChI=1S/C14H16BrNO4/c15-9-2-3-11-10(6-9)14(16,12(17)18)7-13(20-11)4-1-5-19-8-13/h2-3,6H,1,4-5,7-8,16H2,(H,17,18)
InChIKeyDTOOXGXIKHIJTB-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.02
Rot. Bonds1

About 4-amino-6-bromospiro[3H-chromene-2,3'-oxane]-4-carboxylic acid

4-amino-6-bromospiro[3H-chromene-2,3'-oxane]-4-carboxylic acid (PubChem CID 58424737) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 4-amino-6-bromospiro[3H-chromene-2,3'-oxane]-4-carboxylic acid.

Molecular Properties

Compound Name4-amino-6-bromospiro[3H-chromene-2,3'-oxane]-4-carboxylic acid
PubChem CID58424737
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name4-amino-6-bromospiro[3H-chromene-2,3'-oxane]-4-carboxylic acid
SMILESNC1(C(=O)O)CC2(CCCOC2)Oc2ccc(Br)cc21
InChIInChI=1S/C14H16BrNO4/c15-9-2-3-11-10(6-9)14(16,12(17)18)7-13(20-11)4-1-5-19-8-13/h2-3,6H,1,4-5,7-8,16H2,(H,17,18)
InChIKeyDTOOXGXIKHIJTB-UHFFFAOYSA-N
XLogP2.02
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-bromospiro[3H-chromene-2,3'-oxane]-4-carboxylic acid?
The IUPAC name of 4-amino-6-bromospiro[3H-chromene-2,3'-oxane]-4-carboxylic acid (CID 58424737) is 4-amino-6-bromospiro[3H-chromene-2,3'-oxane]-4-carboxylic acid.
What is the SMILES notation for 4-amino-6-bromospiro[3H-chromene-2,3'-oxane]-4-carboxylic acid?
The canonical SMILES for 4-amino-6-bromospiro[3H-chromene-2,3'-oxane]-4-carboxylic acid is NC1(C(=O)O)CC2(CCCOC2)Oc2ccc(Br)cc21.
What is the InChIKey of 4-amino-6-bromospiro[3H-chromene-2,3'-oxane]-4-carboxylic acid?
The InChIKey is DTOOXGXIKHIJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c15-9-2-3-11-10(6-9)14(16,12(17)18)7-13(20-11)4-1-5-19-8-13/h2-3,6H,1,4-5,7-8,16H2,(H,17,18).
What are the key properties of 4-amino-6-bromospiro[3H-chromene-2,3'-oxane]-4-carboxylic acid?
4-amino-6-bromospiro[3H-chromene-2,3'-oxane]-4-carboxylic acid has a molecular weight of 342.19 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-bromospiro[3H-chromene-2,3'-oxane]-4-carboxylic acid is sourced from PubChem (CID 58424737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).