(2-amino-4-hydroxy-6-methyl-3-oxocyclohepta-1,4,6-trien-1-yl) propanoate

C11H13NO4 — CID 136500983

IUPAC(2-amino-4-hydroxy-6-methyl-3-oxocyclohepta-1,4,6-trien-1-yl) propanoate
SMILESCCC(=O)Oc1cc(C)cc(O)c(=O)c1N
InChIInChI=1S/C11H13NO4/c1-3-9(14)16-8-5-6(2)4-7(13)11(15)10(8)12/h4-5H,3H2,1-2H3,(H3,12,13,15)
InChIKeyICXVDAKAVAGFLB-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.96
Rot. Bonds2

About (2-amino-4-hydroxy-6-methyl-3-oxocyclohepta-1,4,6-trien-1-yl) propanoate

(2-amino-4-hydroxy-6-methyl-3-oxocyclohepta-1,4,6-trien-1-yl) propanoate (PubChem CID 136500983) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (2-amino-4-hydroxy-6-methyl-3-oxocyclohepta-1,4,6-trien-1-yl) propanoate.

Molecular Properties

Compound Name(2-amino-4-hydroxy-6-methyl-3-oxocyclohepta-1,4,6-trien-1-yl) propanoate
PubChem CID136500983
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(2-amino-4-hydroxy-6-methyl-3-oxocyclohepta-1,4,6-trien-1-yl) propanoate
SMILESCCC(=O)Oc1cc(C)cc(O)c(=O)c1N
InChIInChI=1S/C11H13NO4/c1-3-9(14)16-8-5-6(2)4-7(13)11(15)10(8)12/h4-5H,3H2,1-2H3,(H3,12,13,15)
InChIKeyICXVDAKAVAGFLB-UHFFFAOYSA-N
XLogP0.96
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-amino-4-methoxyphenyl) propanoate
CID 163982026
(2,4-diaminophenyl) propanoate
CID 89154714
[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl] propanoate;ethane
CID 145016623
(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
(4-aminothiophen-3-yl) propanoate;hydrochloride
CID 175421894
(2-chloro-5-hydroxyphenyl) propanoate
CID 101441480
(5-chloro-2-methylphenyl) propanoate
CID 131155608
(2,4,5-triformyloxyphenyl) propanoate
CID 91451612
[6-tert-butyl-2-oxo-3-(2,4,6-trimethylphenyl)pyran-4-yl] propanoate
CID 139977623
ethyl 2-amino-3-methoxy-5-methylbenzoate
CID 54595934
(4-formyl-2,5-dimethylphenyl) propanoate
CID 91452363
(3-hydroxy-2-methyl-4-pyridinyl) propanoate
CID 90934797

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-hydroxy-6-methyl-3-oxocyclohepta-1,4,6-trien-1-yl) propanoate?
The IUPAC name of (2-amino-4-hydroxy-6-methyl-3-oxocyclohepta-1,4,6-trien-1-yl) propanoate (CID 136500983) is (2-amino-4-hydroxy-6-methyl-3-oxocyclohepta-1,4,6-trien-1-yl) propanoate.
What is the SMILES notation for (2-amino-4-hydroxy-6-methyl-3-oxocyclohepta-1,4,6-trien-1-yl) propanoate?
The canonical SMILES for (2-amino-4-hydroxy-6-methyl-3-oxocyclohepta-1,4,6-trien-1-yl) propanoate is CCC(=O)Oc1cc(C)cc(O)c(=O)c1N.
What is the InChIKey of (2-amino-4-hydroxy-6-methyl-3-oxocyclohepta-1,4,6-trien-1-yl) propanoate?
The InChIKey is ICXVDAKAVAGFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-3-9(14)16-8-5-6(2)4-7(13)11(15)10(8)12/h4-5H,3H2,1-2H3,(H3,12,13,15).
What are the key properties of (2-amino-4-hydroxy-6-methyl-3-oxocyclohepta-1,4,6-trien-1-yl) propanoate?
(2-amino-4-hydroxy-6-methyl-3-oxocyclohepta-1,4,6-trien-1-yl) propanoate has a molecular weight of 223.23 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-hydroxy-6-methyl-3-oxocyclohepta-1,4,6-trien-1-yl) propanoate is sourced from PubChem (CID 136500983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).