methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate

C13H13NO4 — CID 86668467

IUPACmethyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
SMILESCOC(=O)Cc1c(C)c2ccc(N)cc2oc1=O
InChIInChI=1S/C13H13NO4/c1-7-9-4-3-8(14)5-11(9)18-13(16)10(7)6-12(15)17-2/h3-5H,6,14H2,1-2H3
InChIKeyDKBNNJQFJMGMBA-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.40
Rot. Bonds2

About methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate

methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate (PubChem CID 86668467) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
PubChem CID86668467
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
SMILESCOC(=O)Cc1c(C)c2ccc(N)cc2oc1=O
InChIInChI=1S/C13H13NO4/c1-7-9-4-3-8(14)5-11(9)18-13(16)10(7)6-12(15)17-2/h3-5H,6,14H2,1-2H3
InChIKeyDKBNNJQFJMGMBA-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
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-oxopropyl)chromen-2-one
CID 89185013
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-methylacetamide;ethane
CID 164588773
methyl (2R)-2-[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxypropanoate
CID 907412
7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one
CID 166552007
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-ethylacetamide
CID 91354859
methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate
CID 906861
3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid
CID 54232330
methyl 2-[4-methyl-2-oxo-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-3-yl]acetate
CID 1307141
methyl 2-[7-[(4-bromophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1307271
methyl 2-[7-[2-(diethylamino)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]acetate
CID 1297076
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide
CID 102440671
ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate
CID 141118474

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate?
The IUPAC name of methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate (CID 86668467) is methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate.
What is the SMILES notation for methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate?
The canonical SMILES for methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate is COC(=O)Cc1c(C)c2ccc(N)cc2oc1=O.
What is the InChIKey of methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate?
The InChIKey is DKBNNJQFJMGMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-7-9-4-3-8(14)5-11(9)18-13(16)10(7)6-12(15)17-2/h3-5H,6,14H2,1-2H3.
What are the key properties of methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate?
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate has a molecular weight of 247.25 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate is sourced from PubChem (CID 86668467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).