ethyl N-acetylbenzenecarboximidate

C11H13NO2 — CID 4309685

IUPACethyl N-acetylbenzenecarboximidate
SMILESCCO/C(=N\C(C)=O)c1ccccc1
InChIInChI=1S/C11H13NO2/c1-3-14-11(12-9(2)13)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b12-11-
InChIKeyIALPOHTYIZDEAX-QXMHVHEDSA-N
MW191.23 g/mol
LogP2.02
Rot. Bonds2

About ethyl N-acetylbenzenecarboximidate

ethyl N-acetylbenzenecarboximidate (PubChem CID 4309685) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is ethyl N-acetylbenzenecarboximidate.

Molecular Properties

Compound Nameethyl N-acetylbenzenecarboximidate
PubChem CID4309685
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Nameethyl N-acetylbenzenecarboximidate
SMILESCCO/C(=N\C(C)=O)c1ccccc1
InChIInChI=1S/C11H13NO2/c1-3-14-11(12-9(2)13)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b12-11-
InChIKeyIALPOHTYIZDEAX-QXMHVHEDSA-N
XLogP2.02
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.02
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of ethyl N-acetylbenzenecarboximidate?
The IUPAC name of ethyl N-acetylbenzenecarboximidate (CID 4309685) is ethyl N-acetylbenzenecarboximidate.
What is the SMILES notation for ethyl N-acetylbenzenecarboximidate?
The canonical SMILES for ethyl N-acetylbenzenecarboximidate is CCO/C(=N\C(C)=O)c1ccccc1.
What is the InChIKey of ethyl N-acetylbenzenecarboximidate?
The InChIKey is IALPOHTYIZDEAX-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-14-11(12-9(2)13)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b12-11-.
What are the key properties of ethyl N-acetylbenzenecarboximidate?
ethyl N-acetylbenzenecarboximidate has a molecular weight of 191.23 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-acetylbenzenecarboximidate is sourced from PubChem (CID 4309685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).