ethyl N-(2-ethynylphenyl)methanimidate

C11H11NO — CID 101206889

IUPACethyl N-(2-ethynylphenyl)methanimidate
SMILESC#Cc1ccccc1/N=C/OCC
InChIInChI=1S/C11H11NO/c1-3-10-7-5-6-8-11(10)12-9-13-4-2/h1,5-9H,4H2,2H3/b12-9+
InChIKeyRJLMNQXNBYIVDU-FMIVXFBMSA-N
MW173.21 g/mol
LogP2.36
Rot. Bonds3

About ethyl N-(2-ethynylphenyl)methanimidate

ethyl N-(2-ethynylphenyl)methanimidate (PubChem CID 101206889) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is ethyl N-(2-ethynylphenyl)methanimidate.

Molecular Properties

Compound Nameethyl N-(2-ethynylphenyl)methanimidate
PubChem CID101206889
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Nameethyl N-(2-ethynylphenyl)methanimidate
SMILESC#Cc1ccccc1/N=C/OCC
InChIInChI=1S/C11H11NO/c1-3-10-7-5-6-8-11(10)12-9-13-4-2/h1,5-9H,4H2,2H3/b12-9+
InChIKeyRJLMNQXNBYIVDU-FMIVXFBMSA-N
XLogP2.36
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.36
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl N-(2-ethynylphenyl)methanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-ethynylphenyl)iminomethyl]-4-methylphenol
CID 160702098
1-(1-ethylcyclopropyl)-2-ethynylbenzene
CID 176962922
ethyl N-(4-bromophenyl)methanimidate
CID 599497
ethyl N-(2-benzoyl-4-nitrophenyl)methanimidate
CID 154127296
ethyl 2-ethynylbenzoate
CID 11816148
ethyl (1Z)-N-(3-cyano-1,5-diphenylpyrrol-2-yl)methanimidate
CID 71588953
1-ethynyl-2-(methoxymethylsulfanyl)benzene
CID 125485734
1,3,5,7-tetrakis(2-ethynylphenyl)adamantane
CID 22256999
ethane;1-ethynyl-2-methylbenzene
CID 142087520
1-ethyl-4-(2-ethynylphenyl)benzene
CID 142217203
1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene
CID 175275866
1-ethynyl-2-(methylsulfanylmethyl)benzene
CID 129210852

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-ethynylphenyl)methanimidate?
The IUPAC name of ethyl N-(2-ethynylphenyl)methanimidate (CID 101206889) is ethyl N-(2-ethynylphenyl)methanimidate.
What is the SMILES notation for ethyl N-(2-ethynylphenyl)methanimidate?
The canonical SMILES for ethyl N-(2-ethynylphenyl)methanimidate is C#Cc1ccccc1/N=C/OCC.
What is the InChIKey of ethyl N-(2-ethynylphenyl)methanimidate?
The InChIKey is RJLMNQXNBYIVDU-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H11NO/c1-3-10-7-5-6-8-11(10)12-9-13-4-2/h1,5-9H,4H2,2H3/b12-9+.
What are the key properties of ethyl N-(2-ethynylphenyl)methanimidate?
ethyl N-(2-ethynylphenyl)methanimidate has a molecular weight of 173.21 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-ethynylphenyl)methanimidate is sourced from PubChem (CID 101206889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).