8-bromo-7-(ethylamino)-2-oxochromene-3-carboxylic acid

C12H10BrNO4 — CID 10638817

IUPAC8-bromo-7-(ethylamino)-2-oxochromene-3-carboxylic acid
SMILESCCNc1ccc2cc(C(=O)O)c(=O)oc2c1Br
InChIInChI=1S/C12H10BrNO4/c1-2-14-8-4-3-6-5-7(11(15)16)12(17)18-10(6)9(8)13/h3-5,14H,2H2,1H3,(H,15,16)
InChIKeyMBPPJYTZVHHEBV-UHFFFAOYSA-N
MW312.12 g/mol
LogP2.69
Rot. Bonds3

About 8-bromo-7-(ethylamino)-2-oxochromene-3-carboxylic acid

8-bromo-7-(ethylamino)-2-oxochromene-3-carboxylic acid (PubChem CID 10638817) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is 8-bromo-7-(ethylamino)-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name8-bromo-7-(ethylamino)-2-oxochromene-3-carboxylic acid
PubChem CID10638817
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Name8-bromo-7-(ethylamino)-2-oxochromene-3-carboxylic acid
SMILESCCNc1ccc2cc(C(=O)O)c(=O)oc2c1Br
InChIInChI=1S/C12H10BrNO4/c1-2-14-8-4-3-6-5-7(11(15)16)12(17)18-10(6)9(8)13/h3-5,14H,2H2,1H3,(H,15,16)
InChIKeyMBPPJYTZVHHEBV-UHFFFAOYSA-N
XLogP2.69
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-(ethylamino)-2-oxochromene-3-carboxylic acid?
The IUPAC name of 8-bromo-7-(ethylamino)-2-oxochromene-3-carboxylic acid (CID 10638817) is 8-bromo-7-(ethylamino)-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 8-bromo-7-(ethylamino)-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 8-bromo-7-(ethylamino)-2-oxochromene-3-carboxylic acid is CCNc1ccc2cc(C(=O)O)c(=O)oc2c1Br.
What is the InChIKey of 8-bromo-7-(ethylamino)-2-oxochromene-3-carboxylic acid?
The InChIKey is MBPPJYTZVHHEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4/c1-2-14-8-4-3-6-5-7(11(15)16)12(17)18-10(6)9(8)13/h3-5,14H,2H2,1H3,(H,15,16).
What are the key properties of 8-bromo-7-(ethylamino)-2-oxochromene-3-carboxylic acid?
8-bromo-7-(ethylamino)-2-oxochromene-3-carboxylic acid has a molecular weight of 312.12 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-(ethylamino)-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 10638817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).