ethyl 3-(cyanomethyl)-5-(dimethylcarbamoyl)benzoate

C14H16N2O3 — CID 58966763

IUPACethyl 3-(cyanomethyl)-5-(dimethylcarbamoyl)benzoate
SMILESCCOC(=O)c1cc(CC#N)cc(C(=O)N(C)C)c1
InChIInChI=1S/C14H16N2O3/c1-4-19-14(18)12-8-10(5-6-15)7-11(9-12)13(17)16(2)3/h7-9H,4-5H2,1-3H3
InChIKeyWEUUCGMSALYGSM-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.63
Rot. Bonds4

About ethyl 3-(cyanomethyl)-5-(dimethylcarbamoyl)benzoate

ethyl 3-(cyanomethyl)-5-(dimethylcarbamoyl)benzoate (PubChem CID 58966763) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 3-(cyanomethyl)-5-(dimethylcarbamoyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(cyanomethyl)-5-(dimethylcarbamoyl)benzoate
PubChem CID58966763
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nameethyl 3-(cyanomethyl)-5-(dimethylcarbamoyl)benzoate
SMILESCCOC(=O)c1cc(CC#N)cc(C(=O)N(C)C)c1
InChIInChI=1S/C14H16N2O3/c1-4-19-14(18)12-8-10(5-6-15)7-11(9-12)13(17)16(2)3/h7-9H,4-5H2,1-3H3
InChIKeyWEUUCGMSALYGSM-UHFFFAOYSA-N
XLogP1.63
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(cyanomethyl)-2-methylbenzoate
CID 139721325
ethyl 3-(dipropylcarbamoyl)-5-(hydroxymethyl)benzoate
CID 21086103
ethyl 3-(methoxymethyl)-5-[methyl(propyl)carbamoyl]benzoate
CID 68814471
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
ethyl 3-(2-cyanoethyl)-5-methoxybenzoate
CID 134641956
diethyl 5-(ethylperoxymethyl)benzene-1,3-dicarboxylate
CID 59899867
ethyl 3-[cyanomethyl(ethyl)amino]benzoate
CID 122156568
ethyl 3-cyano-5-(methoxymethyl)benzoate
CID 22996220
3-(dimethylcarbamothioyloxy)-5-ethoxycarbonylbenzoic acid
CID 87797414
3-(bromomethyl)-5-ethoxycarbonylbenzoic acid
CID 69129934
diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate
CID 7643441
2-(3-amino-5-propanoylphenyl)acetonitrile
CID 131010986

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyanomethyl)-5-(dimethylcarbamoyl)benzoate?
The IUPAC name of ethyl 3-(cyanomethyl)-5-(dimethylcarbamoyl)benzoate (CID 58966763) is ethyl 3-(cyanomethyl)-5-(dimethylcarbamoyl)benzoate.
What is the SMILES notation for ethyl 3-(cyanomethyl)-5-(dimethylcarbamoyl)benzoate?
The canonical SMILES for ethyl 3-(cyanomethyl)-5-(dimethylcarbamoyl)benzoate is CCOC(=O)c1cc(CC#N)cc(C(=O)N(C)C)c1.
What is the InChIKey of ethyl 3-(cyanomethyl)-5-(dimethylcarbamoyl)benzoate?
The InChIKey is WEUUCGMSALYGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-4-19-14(18)12-8-10(5-6-15)7-11(9-12)13(17)16(2)3/h7-9H,4-5H2,1-3H3.
What are the key properties of ethyl 3-(cyanomethyl)-5-(dimethylcarbamoyl)benzoate?
ethyl 3-(cyanomethyl)-5-(dimethylcarbamoyl)benzoate has a molecular weight of 260.29 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyanomethyl)-5-(dimethylcarbamoyl)benzoate is sourced from PubChem (CID 58966763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).