methyl 8-amino-4-oxochromene-3-carboxylate

C11H9NO4 — CID 53415168

IUPACmethyl 8-amino-4-oxochromene-3-carboxylate
SMILESCOC(=O)c1coc2c(N)cccc2c1=O
InChIInChI=1S/C11H9NO4/c1-15-11(14)7-5-16-10-6(9(7)13)3-2-4-8(10)12/h2-5H,12H2,1H3
InChIKeyVTRRUBUQQYWAPX-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.16
Rot. Bonds1

About methyl 8-amino-4-oxochromene-3-carboxylate

methyl 8-amino-4-oxochromene-3-carboxylate (PubChem CID 53415168) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is methyl 8-amino-4-oxochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-amino-4-oxochromene-3-carboxylate
PubChem CID53415168
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Namemethyl 8-amino-4-oxochromene-3-carboxylate
SMILESCOC(=O)c1coc2c(N)cccc2c1=O
InChIInChI=1S/C11H9NO4/c1-15-11(14)7-5-16-10-6(9(7)13)3-2-4-8(10)12/h2-5H,12H2,1H3
InChIKeyVTRRUBUQQYWAPX-UHFFFAOYSA-N
XLogP1.16
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-amino-4-oxochromene-3-carboxylate?
The IUPAC name of methyl 8-amino-4-oxochromene-3-carboxylate (CID 53415168) is methyl 8-amino-4-oxochromene-3-carboxylate.
What is the SMILES notation for methyl 8-amino-4-oxochromene-3-carboxylate?
The canonical SMILES for methyl 8-amino-4-oxochromene-3-carboxylate is COC(=O)c1coc2c(N)cccc2c1=O.
What is the InChIKey of methyl 8-amino-4-oxochromene-3-carboxylate?
The InChIKey is VTRRUBUQQYWAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-15-11(14)7-5-16-10-6(9(7)13)3-2-4-8(10)12/h2-5H,12H2,1H3.
What are the key properties of methyl 8-amino-4-oxochromene-3-carboxylate?
methyl 8-amino-4-oxochromene-3-carboxylate has a molecular weight of 219.20 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-amino-4-oxochromene-3-carboxylate is sourced from PubChem (CID 53415168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).