methyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate

C12H15NO4 — CID 67807430

IUPACmethyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)CC/N=C1/C=CC(C(=O)OC)=CC1
InChIInChI=1S/C12H15NO4/c1-16-11(14)7-8-13-10-5-3-9(4-6-10)12(15)17-2/h3-5H,6-8H2,1-2H3/b13-10-
InChIKeyUAEMURWAQSBLEU-RAXLEYEMSA-N
MW237.25 g/mol
LogP1.05
Rot. Bonds4

About methyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate

methyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate (PubChem CID 67807430) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate
PubChem CID67807430
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)CC/N=C1/C=CC(C(=O)OC)=CC1
InChIInChI=1S/C12H15NO4/c1-16-11(14)7-8-13-10-5-3-9(4-6-10)12(15)17-2/h3-5H,6-8H2,1-2H3/b13-10-
InChIKeyUAEMURWAQSBLEU-RAXLEYEMSA-N
XLogP1.05
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate (CID 67807430) is methyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate is COC(=O)CC/N=C1/C=CC(C(=O)OC)=CC1.
What is the InChIKey of methyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is UAEMURWAQSBLEU-RAXLEYEMSA-N. The full InChI is InChI=1S/C12H15NO4/c1-16-11(14)7-8-13-10-5-3-9(4-6-10)12(15)17-2/h3-5H,6-8H2,1-2H3/b13-10-.
What are the key properties of methyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate?
methyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 237.25 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 67807430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).