hydroxy N-methoxycarbonylpropanimidate

C5H9NO4 — CID 163433274

IUPAChydroxy N-methoxycarbonylpropanimidate
SMILESCCC(=NC(=O)OC)OO
InChIInChI=1S/C5H9NO4/c1-3-4(10-8)6-5(7)9-2/h8H,3H2,1-2H3
InChIKeyASHYCZLTULZFIN-UHFFFAOYSA-N
MW147.13 g/mol
LogP1.05
Rot. Bonds1

About hydroxy N-methoxycarbonylpropanimidate

hydroxy N-methoxycarbonylpropanimidate (PubChem CID 163433274) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is hydroxy N-methoxycarbonylpropanimidate.

Molecular Properties

Compound Namehydroxy N-methoxycarbonylpropanimidate
PubChem CID163433274
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC Namehydroxy N-methoxycarbonylpropanimidate
SMILESCCC(=NC(=O)OC)OO
InChIInChI=1S/C5H9NO4/c1-3-4(10-8)6-5(7)9-2/h8H,3H2,1-2H3
InChIKeyASHYCZLTULZFIN-UHFFFAOYSA-N
XLogP1.05
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl (1Z)-N-methoxycarbonylpropanimidate
CID 13352858

Frequently Asked Questions

What is the IUPAC name of hydroxy N-methoxycarbonylpropanimidate?
The IUPAC name of hydroxy N-methoxycarbonylpropanimidate (CID 163433274) is hydroxy N-methoxycarbonylpropanimidate.
What is the SMILES notation for hydroxy N-methoxycarbonylpropanimidate?
The canonical SMILES for hydroxy N-methoxycarbonylpropanimidate is CCC(=NC(=O)OC)OO.
What is the InChIKey of hydroxy N-methoxycarbonylpropanimidate?
The InChIKey is ASHYCZLTULZFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4/c1-3-4(10-8)6-5(7)9-2/h8H,3H2,1-2H3.
What are the key properties of hydroxy N-methoxycarbonylpropanimidate?
hydroxy N-methoxycarbonylpropanimidate has a molecular weight of 147.13 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy N-methoxycarbonylpropanimidate is sourced from PubChem (CID 163433274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).