methyl 3-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-3-oxopropanoate

C11H16N2O3 — CID 146250554

IUPACmethyl 3-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-3-oxopropanoate
SMILES[H]/N=C/C1=C(N)CCC(C(=O)CC(=O)OC)C1
InChIInChI=1S/C11H16N2O3/c1-16-11(15)5-10(14)7-2-3-9(13)8(4-7)6-12/h6-7,12H,2-5,13H2,1H3/b12-6+
InChIKeyIQQHAKKXDLODNR-WUXMJOGZSA-N
MW224.26 g/mol
LogP0.78
Rot. Bonds4

About methyl 3-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-3-oxopropanoate

methyl 3-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-3-oxopropanoate (PubChem CID 146250554) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 3-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-3-oxopropanoate
PubChem CID146250554
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Namemethyl 3-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-3-oxopropanoate
SMILES[H]/N=C/C1=C(N)CCC(C(=O)CC(=O)OC)C1
InChIInChI=1S/C11H16N2O3/c1-16-11(15)5-10(14)7-2-3-9(13)8(4-7)6-12/h6-7,12H,2-5,13H2,1H3/b12-6+
InChIKeyIQQHAKKXDLODNR-WUXMJOGZSA-N
XLogP0.78
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-3-oxopropanoate (CID 146250554) is methyl 3-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-3-oxopropanoate is [H]/N=C/C1=C(N)CCC(C(=O)CC(=O)OC)C1.
What is the InChIKey of methyl 3-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-3-oxopropanoate?
The InChIKey is IQQHAKKXDLODNR-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-16-11(15)5-10(14)7-2-3-9(13)8(4-7)6-12/h6-7,12H,2-5,13H2,1H3/b12-6+.
What are the key properties of methyl 3-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-3-oxopropanoate?
methyl 3-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-3-oxopropanoate has a molecular weight of 224.26 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-3-methanimidoylcyclohex-3-en-1-yl)-3-oxopropanoate is sourced from PubChem (CID 146250554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).