methyl 3-cyano-4-morpholin-4-ylbenzoate

C13H14N2O3 — CID 155293483

IUPACmethyl 3-cyano-4-morpholin-4-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCOCC2)c(C#N)c1
InChIInChI=1S/C13H14N2O3/c1-17-13(16)10-2-3-12(11(8-10)9-14)15-4-6-18-7-5-15/h2-3,8H,4-7H2,1H3
InChIKeyZMWCHWADANMNSJ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.18
Rot. Bonds2

About methyl 3-cyano-4-morpholin-4-ylbenzoate

methyl 3-cyano-4-morpholin-4-ylbenzoate (PubChem CID 155293483) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 3-cyano-4-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-4-morpholin-4-ylbenzoate
PubChem CID155293483
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 3-cyano-4-morpholin-4-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCOCC2)c(C#N)c1
InChIInChI=1S/C13H14N2O3/c1-17-13(16)10-2-3-12(11(8-10)9-14)15-4-6-18-7-5-15/h2-3,8H,4-7H2,1H3
InChIKeyZMWCHWADANMNSJ-UHFFFAOYSA-N
XLogP1.18
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-methyl-4-morpholin-4-ylbenzoate
CID 67528858
methyl 4-chloro-3-morpholin-4-ylbenzoate
CID 7148400
methyl 4-cyano-2-morpholin-4-ylbenzoate
CID 171037112
methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
CID 100918244
methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702170
methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
CID 168699432
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 2-morpholin-4-yl-5-sulfanylbenzoate
CID 71105835
methyl 3-[(3,5-dichloro-4-methoxybenzoyl)amino]-4-morpholin-4-ylbenzoate
CID 17336629
N-[(E)-1-(3-cyano-4-morpholin-4-ylphenyl)butylideneamino]formamide
CID 137473740
methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
CID 168696400
(4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 7404206

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-morpholin-4-ylbenzoate?
The IUPAC name of methyl 3-cyano-4-morpholin-4-ylbenzoate (CID 155293483) is methyl 3-cyano-4-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 3-cyano-4-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 3-cyano-4-morpholin-4-ylbenzoate is COC(=O)c1ccc(N2CCOCC2)c(C#N)c1.
What is the InChIKey of methyl 3-cyano-4-morpholin-4-ylbenzoate?
The InChIKey is ZMWCHWADANMNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-17-13(16)10-2-3-12(11(8-10)9-14)15-4-6-18-7-5-15/h2-3,8H,4-7H2,1H3.
What are the key properties of methyl 3-cyano-4-morpholin-4-ylbenzoate?
methyl 3-cyano-4-morpholin-4-ylbenzoate has a molecular weight of 246.27 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-morpholin-4-ylbenzoate is sourced from PubChem (CID 155293483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).