ethyl acetate;(E)-N-methoxy-1-phenylmethanimine

C12H17NO3 — CID 174391278

IUPACethyl acetate;(E)-N-methoxy-1-phenylmethanimine
SMILESCCOC(C)=O.CO/N=C/c1ccccc1
InChIInChI=1S/C8H9NO.C4H8O2/c1-10-9-7-8-5-3-2-4-6-8;1-3-6-4(2)5/h2-7H,1H3;3H2,1-2H3/b9-7+;
InChIKeyGCZHHQKQVJUKCP-BXTVWIJMSA-N
MW223.27 g/mol
LogP2.24
Rot. Bonds3

About ethyl acetate;(E)-N-methoxy-1-phenylmethanimine

ethyl acetate;(E)-N-methoxy-1-phenylmethanimine (PubChem CID 174391278) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethyl acetate;(E)-N-methoxy-1-phenylmethanimine.

Molecular Properties

Compound Nameethyl acetate;(E)-N-methoxy-1-phenylmethanimine
PubChem CID174391278
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethyl acetate;(E)-N-methoxy-1-phenylmethanimine
SMILESCCOC(C)=O.CO/N=C/c1ccccc1
InChIInChI=1S/C8H9NO.C4H8O2/c1-10-9-7-8-5-3-2-4-6-8;1-3-6-4(2)5/h2-7H,1H3;3H2,1-2H3/b9-7+;
InChIKeyGCZHHQKQVJUKCP-BXTVWIJMSA-N
XLogP2.24
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl acetate;(E)-N-methoxy-1-phenylmethanimine?
The IUPAC name of ethyl acetate;(E)-N-methoxy-1-phenylmethanimine (CID 174391278) is ethyl acetate;(E)-N-methoxy-1-phenylmethanimine.
What is the SMILES notation for ethyl acetate;(E)-N-methoxy-1-phenylmethanimine?
The canonical SMILES for ethyl acetate;(E)-N-methoxy-1-phenylmethanimine is CCOC(C)=O.CO/N=C/c1ccccc1.
What is the InChIKey of ethyl acetate;(E)-N-methoxy-1-phenylmethanimine?
The InChIKey is GCZHHQKQVJUKCP-BXTVWIJMSA-N. The full InChI is InChI=1S/C8H9NO.C4H8O2/c1-10-9-7-8-5-3-2-4-6-8;1-3-6-4(2)5/h2-7H,1H3;3H2,1-2H3/b9-7+;.
What are the key properties of ethyl acetate;(E)-N-methoxy-1-phenylmethanimine?
ethyl acetate;(E)-N-methoxy-1-phenylmethanimine has a molecular weight of 223.27 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;(E)-N-methoxy-1-phenylmethanimine is sourced from PubChem (CID 174391278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).