methyl 3-hydroxy-3-methoxy-2-(N'-methylcarbamimidoyl)prop-2-enoate

C7H12N2O4 — CID 135484700

IUPACmethyl 3-hydroxy-3-methoxy-2-(N'-methylcarbamimidoyl)prop-2-enoate
SMILESC/N=C(\N)C(C(=O)OC)=C(O)OC
InChIInChI=1S/C7H12N2O4/c1-9-5(8)4(6(10)12-2)7(11)13-3/h10H,1-3H3,(H2,8,9)
InChIKeyHMJOIOIWFBVDIN-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.44
Rot. Bonds3

About methyl 3-hydroxy-3-methoxy-2-(N'-methylcarbamimidoyl)prop-2-enoate

methyl 3-hydroxy-3-methoxy-2-(N'-methylcarbamimidoyl)prop-2-enoate (PubChem CID 135484700) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is methyl 3-hydroxy-3-methoxy-2-(N'-methylcarbamimidoyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-methoxy-2-(N'-methylcarbamimidoyl)prop-2-enoate
PubChem CID135484700
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Namemethyl 3-hydroxy-3-methoxy-2-(N'-methylcarbamimidoyl)prop-2-enoate
SMILESC/N=C(\N)C(C(=O)OC)=C(O)OC
InChIInChI=1S/C7H12N2O4/c1-9-5(8)4(6(10)12-2)7(11)13-3/h10H,1-3H3,(H2,8,9)
InChIKeyHMJOIOIWFBVDIN-UHFFFAOYSA-N
XLogP-0.44
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-3-methoxy-2-(N'-methylcarbamimidoyl)prop-2-enoate?
The IUPAC name of methyl 3-hydroxy-3-methoxy-2-(N'-methylcarbamimidoyl)prop-2-enoate (CID 135484700) is methyl 3-hydroxy-3-methoxy-2-(N'-methylcarbamimidoyl)prop-2-enoate.
What is the SMILES notation for methyl 3-hydroxy-3-methoxy-2-(N'-methylcarbamimidoyl)prop-2-enoate?
The canonical SMILES for methyl 3-hydroxy-3-methoxy-2-(N'-methylcarbamimidoyl)prop-2-enoate is C/N=C(\N)C(C(=O)OC)=C(O)OC.
What is the InChIKey of methyl 3-hydroxy-3-methoxy-2-(N'-methylcarbamimidoyl)prop-2-enoate?
The InChIKey is HMJOIOIWFBVDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4/c1-9-5(8)4(6(10)12-2)7(11)13-3/h10H,1-3H3,(H2,8,9).
What are the key properties of methyl 3-hydroxy-3-methoxy-2-(N'-methylcarbamimidoyl)prop-2-enoate?
methyl 3-hydroxy-3-methoxy-2-(N'-methylcarbamimidoyl)prop-2-enoate has a molecular weight of 188.18 g/mol, XLogP of -0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-methoxy-2-(N'-methylcarbamimidoyl)prop-2-enoate is sourced from PubChem (CID 135484700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).