methyl 2-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate

C12H15NO4 — CID 70976434

IUPACmethyl 2-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)/C=C/C1CC=CC(C(=O)OC)=C1N
InChIInChI=1S/C12H15NO4/c1-16-10(14)7-6-8-4-3-5-9(11(8)13)12(15)17-2/h3,5-8H,4,13H2,1-2H3/b7-6+
InChIKeyGADFEZJKDADHJD-VOTSOKGWSA-N
MW237.25 g/mol
LogP0.68
Rot. Bonds3

About methyl 2-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate

methyl 2-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate (PubChem CID 70976434) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 2-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate
PubChem CID70976434
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 2-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)/C=C/C1CC=CC(C(=O)OC)=C1N
InChIInChI=1S/C12H15NO4/c1-16-10(14)7-6-8-4-3-5-9(11(8)13)12(15)17-2/h3,5-8H,4,13H2,1-2H3/b7-6+
InChIKeyGADFEZJKDADHJD-VOTSOKGWSA-N
XLogP0.68
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 2-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate (CID 70976434) is methyl 2-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 2-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate is COC(=O)/C=C/C1CC=CC(C(=O)OC)=C1N.
What is the InChIKey of methyl 2-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is GADFEZJKDADHJD-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H15NO4/c1-16-10(14)7-6-8-4-3-5-9(11(8)13)12(15)17-2/h3,5-8H,4,13H2,1-2H3/b7-6+.
What are the key properties of methyl 2-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate?
methyl 2-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 237.25 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 70976434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).