methyl 2-(6-amino-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate

C12H15NO4 — CID 11118071

IUPACmethyl 2-(6-amino-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate
SMILESCOC(=O)CC1COc2ccc(N)cc2C1O
InChIInChI=1S/C12H15NO4/c1-16-11(14)4-7-6-17-10-3-2-8(13)5-9(10)12(7)15/h2-3,5,7,12,15H,4,6,13H2,1H3
InChIKeyWCCHECQSQYDCIN-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.87
Rot. Bonds2

About methyl 2-(6-amino-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate

methyl 2-(6-amino-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate (PubChem CID 11118071) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 2-(6-amino-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-amino-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate
PubChem CID11118071
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 2-(6-amino-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate
SMILESCOC(=O)CC1COc2ccc(N)cc2C1O
InChIInChI=1S/C12H15NO4/c1-16-11(14)4-7-6-17-10-3-2-8(13)5-9(10)12(7)15/h2-3,5,7,12,15H,4,6,13H2,1H3
InChIKeyWCCHECQSQYDCIN-UHFFFAOYSA-N
XLogP0.87
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.87
H-Bond Donors ≤ 52
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 2-(6-amino-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate?
The IUPAC name of methyl 2-(6-amino-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate (CID 11118071) is methyl 2-(6-amino-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate.
What is the SMILES notation for methyl 2-(6-amino-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate?
The canonical SMILES for methyl 2-(6-amino-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate is COC(=O)CC1COc2ccc(N)cc2C1O.
What is the InChIKey of methyl 2-(6-amino-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate?
The InChIKey is WCCHECQSQYDCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-16-11(14)4-7-6-17-10-3-2-8(13)5-9(10)12(7)15/h2-3,5,7,12,15H,4,6,13H2,1H3.
What are the key properties of methyl 2-(6-amino-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate?
methyl 2-(6-amino-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate has a molecular weight of 237.25 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-amino-4-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate is sourced from PubChem (CID 11118071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).