methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate

C9H9NO3 — CID 71445290

IUPACmethyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate
SMILESCOC(=O)c1ccc(N)c(=O)cc1
InChIInChI=1S/C9H9NO3/c1-13-9(12)6-2-4-7(10)8(11)5-3-6/h2-5H,1H3,(H2,10,11)
InChIKeyAOMTXVYPASWHCK-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.42
Rot. Bonds1

About methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate

methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate (PubChem CID 71445290) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate
PubChem CID71445290
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Namemethyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate
SMILESCOC(=O)c1ccc(N)c(=O)cc1
InChIInChI=1S/C9H9NO3/c1-13-9(12)6-2-4-7(10)8(11)5-3-6/h2-5H,1H3,(H2,10,11)
InChIKeyAOMTXVYPASWHCK-UHFFFAOYSA-N
XLogP0.42
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The IUPAC name of methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate (CID 71445290) is methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate.
What is the SMILES notation for methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The canonical SMILES for methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate is COC(=O)c1ccc(N)c(=O)cc1.
What is the InChIKey of methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The InChIKey is AOMTXVYPASWHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-13-9(12)6-2-4-7(10)8(11)5-3-6/h2-5H,1H3,(H2,10,11).
What are the key properties of methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate has a molecular weight of 179.17 g/mol, XLogP of 0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate is sourced from PubChem (CID 71445290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).