methyl 5-isocyano-2-morpholin-4-ylbenzoate

C13H14N2O3 — CID 140820727

IUPACmethyl 5-isocyano-2-morpholin-4-ylbenzoate
SMILES[C-]#[N+]c1ccc(N2CCOCC2)c(C(=O)OC)c1
InChIInChI=1S/C13H14N2O3/c1-14-10-3-4-12(11(9-10)13(16)17-2)15-5-7-18-8-6-15/h3-4,9H,5-8H2,2H3
InChIKeyVFIXEDIMWVQRAU-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.86
Rot. Bonds2

About methyl 5-isocyano-2-morpholin-4-ylbenzoate

methyl 5-isocyano-2-morpholin-4-ylbenzoate (PubChem CID 140820727) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 5-isocyano-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-isocyano-2-morpholin-4-ylbenzoate
PubChem CID140820727
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 5-isocyano-2-morpholin-4-ylbenzoate
SMILES[C-]#[N+]c1ccc(N2CCOCC2)c(C(=O)OC)c1
InChIInChI=1S/C13H14N2O3/c1-14-10-3-4-12(11(9-10)13(16)17-2)15-5-7-18-8-6-15/h3-4,9H,5-8H2,2H3
InChIKeyVFIXEDIMWVQRAU-UHFFFAOYSA-N
XLogP1.86
TPSA43.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

methyl 2-morpholin-4-yl-5-sulfanylbenzoate
CID 71105835
methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate
CID 118695822
methyl 5-(benzylamino)-2-morpholin-4-ylbenzoate
CID 2032115
methyl 2-morpholin-4-yl-5-[(2-phenylacetyl)amino]benzoate
CID 7328433
methyl 3-methyl-4-morpholin-4-ylbenzoate
CID 67528858
methyl 2-morpholin-4-yl-5-[(2,4,6-trimethylphenyl)methylamino]benzoate
CID 162656590
methyl 5-[(4-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2997066
methyl 5-[(2,6-dichlorobenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 2809863
methyl 2-chloro-3-morpholin-4-ylbenzoate
CID 166766817
methyl 2-methoxy-3-morpholin-4-ylbenzoate
CID 162506076
methyl 4-cyano-2-morpholin-4-ylbenzoate
CID 171037112
5-methyl-2-morpholin-4-ylbenzoic acid
CID 62516703

Frequently Asked Questions

What is the IUPAC name of methyl 5-isocyano-2-morpholin-4-ylbenzoate?
The IUPAC name of methyl 5-isocyano-2-morpholin-4-ylbenzoate (CID 140820727) is methyl 5-isocyano-2-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 5-isocyano-2-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 5-isocyano-2-morpholin-4-ylbenzoate is [C-]#[N+]c1ccc(N2CCOCC2)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-isocyano-2-morpholin-4-ylbenzoate?
The InChIKey is VFIXEDIMWVQRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-14-10-3-4-12(11(9-10)13(16)17-2)15-5-7-18-8-6-15/h3-4,9H,5-8H2,2H3.
What are the key properties of methyl 5-isocyano-2-morpholin-4-ylbenzoate?
methyl 5-isocyano-2-morpholin-4-ylbenzoate has a molecular weight of 246.27 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-isocyano-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 140820727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).