ethyl 3-(hydroxymethyl)-5-(methoxymethyl)benzenecarboximidate

C12H17NO3 — CID 22996176

IUPACethyl 3-(hydroxymethyl)-5-(methoxymethyl)benzenecarboximidate
SMILES[H]/N=C(\OCC)c1cc(CO)cc(COC)c1
InChIInChI=1S/C12H17NO3/c1-3-16-12(13)11-5-9(7-14)4-10(6-11)8-15-2/h4-6,13-14H,3,7-8H2,1-2H3/b13-12-
InChIKeyRVPCLTHJBTYHHD-SEYXRHQNSA-N
MW223.27 g/mol
LogP1.69
Rot. Bonds5

About ethyl 3-(hydroxymethyl)-5-(methoxymethyl)benzenecarboximidate

ethyl 3-(hydroxymethyl)-5-(methoxymethyl)benzenecarboximidate (PubChem CID 22996176) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethyl 3-(hydroxymethyl)-5-(methoxymethyl)benzenecarboximidate.

Molecular Properties

Compound Nameethyl 3-(hydroxymethyl)-5-(methoxymethyl)benzenecarboximidate
PubChem CID22996176
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethyl 3-(hydroxymethyl)-5-(methoxymethyl)benzenecarboximidate
SMILES[H]/N=C(\OCC)c1cc(CO)cc(COC)c1
InChIInChI=1S/C12H17NO3/c1-3-16-12(13)11-5-9(7-14)4-10(6-11)8-15-2/h4-6,13-14H,3,7-8H2,1-2H3/b13-12-
InChIKeyRVPCLTHJBTYHHD-SEYXRHQNSA-N
XLogP1.69
TPSA62.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(hydroxymethyl)-5-(methoxymethyl)benzenecarboximidate?
The IUPAC name of ethyl 3-(hydroxymethyl)-5-(methoxymethyl)benzenecarboximidate (CID 22996176) is ethyl 3-(hydroxymethyl)-5-(methoxymethyl)benzenecarboximidate.
What is the SMILES notation for ethyl 3-(hydroxymethyl)-5-(methoxymethyl)benzenecarboximidate?
The canonical SMILES for ethyl 3-(hydroxymethyl)-5-(methoxymethyl)benzenecarboximidate is [H]/N=C(\OCC)c1cc(CO)cc(COC)c1.
What is the InChIKey of ethyl 3-(hydroxymethyl)-5-(methoxymethyl)benzenecarboximidate?
The InChIKey is RVPCLTHJBTYHHD-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-16-12(13)11-5-9(7-14)4-10(6-11)8-15-2/h4-6,13-14H,3,7-8H2,1-2H3/b13-12-.
What are the key properties of ethyl 3-(hydroxymethyl)-5-(methoxymethyl)benzenecarboximidate?
ethyl 3-(hydroxymethyl)-5-(methoxymethyl)benzenecarboximidate has a molecular weight of 223.27 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(hydroxymethyl)-5-(methoxymethyl)benzenecarboximidate is sourced from PubChem (CID 22996176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).