ethyl N-[2-cyano-3-(2-fluoro-4-methylphenyl)iminopropanoyl]carbamate

C14H14FN3O3 — CID 54426995

IUPACethyl N-[2-cyano-3-(2-fluoro-4-methylphenyl)iminopropanoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)/C=N/c1ccc(C)cc1F
InChIInChI=1S/C14H14FN3O3/c1-3-21-14(20)18-13(19)10(7-16)8-17-12-5-4-9(2)6-11(12)15/h4-6,8,10H,3H2,1-2H3,(H,18,19,20)/b17-8+
InChIKeyWEUNZAZDJKFDTE-CAOOACKPSA-N
MW291.28 g/mol
LogP2.25
Rot. Bonds4

About ethyl N-[2-cyano-3-(2-fluoro-4-methylphenyl)iminopropanoyl]carbamate

ethyl N-[2-cyano-3-(2-fluoro-4-methylphenyl)iminopropanoyl]carbamate (PubChem CID 54426995) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is ethyl N-[2-cyano-3-(2-fluoro-4-methylphenyl)iminopropanoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-3-(2-fluoro-4-methylphenyl)iminopropanoyl]carbamate
PubChem CID54426995
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Nameethyl N-[2-cyano-3-(2-fluoro-4-methylphenyl)iminopropanoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)/C=N/c1ccc(C)cc1F
InChIInChI=1S/C14H14FN3O3/c1-3-21-14(20)18-13(19)10(7-16)8-17-12-5-4-9(2)6-11(12)15/h4-6,8,10H,3H2,1-2H3,(H,18,19,20)/b17-8+
InChIKeyWEUNZAZDJKFDTE-CAOOACKPSA-N
XLogP2.25
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl N-[2-cyano-3-(2-fluoro-4-methylphenyl)iminopropanoyl]carbamate 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

ethyl N-[2-cyano-3-(4-fluoro-2-methylphenyl)iminopropanoyl]carbamate
CID 53692900
ethyl N-[2-cyano-3-(2,6-difluorophenyl)iminopropanoyl]carbamate
CID 53701893
ethyl N-[2-cyano-3-(3-fluorophenyl)iminopropanoyl]carbamate
CID 53782828
ethyl N-[2-cyano-3-[2-fluoro-4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate
CID 53866257
ethyl N-[3-[2-chloro-4-(trifluoromethyl)phenyl]imino-2-cyanopropanoyl]carbamate
CID 53876062
ethyl N-[2-cyano-3-(2-fluorophenyl)iminopropanoyl]carbamate
CID 53959477
ethyl N-[2-cyano-3-[2-methyl-4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate
CID 54483191
ethyl N-[2-cyano-3-[4-(trifluoromethyl)phenyl]iminopropanoyl]carbamate
CID 54483564
ethyl N-[2-cyano-3-[2-(trifluoromethyl)phenyl]iminopropanoyl]carbamate
CID 54489918
methyl N-[3-[4-(trifluoromethyl)phenyl]iminopentanoyl]carbamate
CID 91346196
N-[2-(carbethoxycarbamoyl)-3-(p-toluidino)acryloyl]carbamic acid ethyl ester
CID 91898088
ethyl N-[2-cyano-3-(4-propan-2-ylphenyl)iminopropanoyl]carbamate
CID 53729008

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-cyano-3-(2-fluoro-4-methylphenyl)iminopropanoyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-3-(2-fluoro-4-methylphenyl)iminopropanoyl]carbamate (CID 54426995) is ethyl N-[2-cyano-3-(2-fluoro-4-methylphenyl)iminopropanoyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-3-(2-fluoro-4-methylphenyl)iminopropanoyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-3-(2-fluoro-4-methylphenyl)iminopropanoyl]carbamate is CCOC(=O)NC(=O)C(C#N)/C=N/c1ccc(C)cc1F.
What is the InChIKey of ethyl N-[2-cyano-3-(2-fluoro-4-methylphenyl)iminopropanoyl]carbamate?
The InChIKey is WEUNZAZDJKFDTE-CAOOACKPSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-3-21-14(20)18-13(19)10(7-16)8-17-12-5-4-9(2)6-11(12)15/h4-6,8,10H,3H2,1-2H3,(H,18,19,20)/b17-8+.
What are the key properties of ethyl N-[2-cyano-3-(2-fluoro-4-methylphenyl)iminopropanoyl]carbamate?
ethyl N-[2-cyano-3-(2-fluoro-4-methylphenyl)iminopropanoyl]carbamate has a molecular weight of 291.28 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-cyano-3-(2-fluoro-4-methylphenyl)iminopropanoyl]carbamate is sourced from PubChem (CID 54426995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).