2-phenylethanimidate

C8H8NO- — CID 23369568

IUPAC2-phenylethanimidate
SMILES[H]/N=C(\[O-])Cc1ccccc1
InChIInChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)/p-1
InChIKeyLSBDFXRDZJMBSC-UHFFFAOYSA-M
MW134.16 g/mol
LogP0.57
Rot. Bonds2

About 2-phenylethanimidate

2-phenylethanimidate (PubChem CID 23369568) has the molecular formula C8H8NO- and a molecular weight of 134.16 g/mol. Its IUPAC name is 2-phenylethanimidate.

Molecular Properties

Compound Name2-phenylethanimidate
PubChem CID23369568
Molecular FormulaC8H8NO-
Molecular Weight134.16 g/mol
Exact Mass134.06
IUPAC Name2-phenylethanimidate
SMILES[H]/N=C(\[O-])Cc1ccccc1
InChIInChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)/p-1
InChIKeyLSBDFXRDZJMBSC-UHFFFAOYSA-M
XLogP0.57
TPSA46.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.16
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethanimidamide
CID 27787
3-methyl-1-phenylbutan-2-imine
CID 54004198
lithium 2-phenylacetate
CID 19205773
2-phenyl-1-pyrrolidin-1-ylethanimine
CID 54561938
(2S)-2-ethyl-3-imino-4-oxo-5-phenylpentanoic acid
CID 174415943
1-imino-3-phenylpropan-2-one
CID 54129851
iron;tris(1-phenylbutane-2,3-dione)
CID 175715842
2-benzyl-3-phenylprop-1-ene-1,1-diamine
CID 23499817
2-amino-2-(2-phenylethanimidoyl)iminoacetic acid
CID 174082835
3,5-diimino-6-phenylhexan-2-one
CID 123236815
1,3-diphenylpropan-2-ylidenezirconium(2+)
CID 22171883
1,3-diphenyl(213C)propan-2-one
CID 100945080

Frequently Asked Questions

What is the IUPAC name of 2-phenylethanimidate?
The IUPAC name of 2-phenylethanimidate (CID 23369568) is 2-phenylethanimidate.
What is the SMILES notation for 2-phenylethanimidate?
The canonical SMILES for 2-phenylethanimidate is [H]/N=C(\[O-])Cc1ccccc1.
What is the InChIKey of 2-phenylethanimidate?
The InChIKey is LSBDFXRDZJMBSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)/p-1.
What are the key properties of 2-phenylethanimidate?
2-phenylethanimidate has a molecular weight of 134.16 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethanimidate is sourced from PubChem (CID 23369568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).