methyl 5-amino-3,4-dihydro-2H-chromene-4-carboxylate

C11H13NO3 — CID 105460150

IUPACmethyl 5-amino-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOC(=O)C1CCOc2cccc(N)c21
InChIInChI=1S/C11H13NO3/c1-14-11(13)7-5-6-15-9-4-2-3-8(12)10(7)9/h2-4,7H,5-6,12H2,1H3
InChIKeyDBBQNJCXKUFPGQ-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.31
Rot. Bonds1

About methyl 5-amino-3,4-dihydro-2H-chromene-4-carboxylate

methyl 5-amino-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 105460150) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 5-amino-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID105460150
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl 5-amino-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOC(=O)C1CCOc2cccc(N)c21
InChIInChI=1S/C11H13NO3/c1-14-11(13)7-5-6-15-9-4-2-3-8(12)10(7)9/h2-4,7H,5-6,12H2,1H3
InChIKeyDBBQNJCXKUFPGQ-UHFFFAOYSA-N
XLogP1.31
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-amino-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of methyl 5-amino-3,4-dihydro-2H-chromene-4-carboxylate (CID 105460150) is methyl 5-amino-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for methyl 5-amino-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for methyl 5-amino-3,4-dihydro-2H-chromene-4-carboxylate is COC(=O)C1CCOc2cccc(N)c21.
What is the InChIKey of methyl 5-amino-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is DBBQNJCXKUFPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-14-11(13)7-5-6-15-9-4-2-3-8(12)10(7)9/h2-4,7H,5-6,12H2,1H3.
What are the key properties of methyl 5-amino-3,4-dihydro-2H-chromene-4-carboxylate?
methyl 5-amino-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 105460150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).