ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate

C13H13NO4 — CID 141118474

IUPACethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate
SMILESCCOC(=O)c1c(C)c(=O)oc2cc(N)ccc12
InChIInChI=1S/C13H13NO4/c1-3-17-13(16)11-7(2)12(15)18-10-6-8(14)4-5-9(10)11/h4-6H,3,14H2,1-2H3
InChIKeyFBTNBDXPAQLTON-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.86
Rot. Bonds2

About ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate

ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate (PubChem CID 141118474) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate
PubChem CID141118474
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate
SMILESCCOC(=O)c1c(C)c(=O)oc2cc(N)ccc12
InChIInChI=1S/C13H13NO4/c1-3-17-13(16)11-7(2)12(15)18-10-6-8(14)4-5-9(10)11/h4-6H,3,14H2,1-2H3
InChIKeyFBTNBDXPAQLTON-UHFFFAOYSA-N
XLogP1.86
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one
CID 166552007
7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one
CID 89185013
ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate
CID 54734584
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
7-amino-3-decanoyl-4-methylchromen-2-one
CID 87319141
3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid
CID 54232330
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-ethylacetamide
CID 91354859
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-methylacetamide;ethane
CID 164588773
ethyl 2,8-dimethyl-5-oxochromeno[3,4-c]pyridine-1-carboxylate
CID 10613929
4-amino-5-(7-amino-4-methyl-2-oxochromen-3-yl)-5-oxopentanoic acid
CID 87556335
ethyl 7,8-dimethyl-6-oxopyrano[3,2-f]benzotriazole-3-carboxylate
CID 14690257
ethyl 1-methyl-3-oxo-[1]benzofuro[3,2-f]chromene-2-carboxylate
CID 11594938

Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate?
The IUPAC name of ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate (CID 141118474) is ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate.
What is the SMILES notation for ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate?
The canonical SMILES for ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate is CCOC(=O)c1c(C)c(=O)oc2cc(N)ccc12.
What is the InChIKey of ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate?
The InChIKey is FBTNBDXPAQLTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-17-13(16)11-7(2)12(15)18-10-6-8(14)4-5-9(10)11/h4-6H,3,14H2,1-2H3.
What are the key properties of ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate?
ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate is sourced from PubChem (CID 141118474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).