4-(4-amino-3-ethynylphenyl)morpholin-3-one

C12H12N2O2 — CID 53417795

IUPAC4-(4-amino-3-ethynylphenyl)morpholin-3-one
SMILESC#Cc1cc(N2CCOCC2=O)ccc1N
InChIInChI=1S/C12H12N2O2/c1-2-9-7-10(3-4-11(9)13)14-5-6-16-8-12(14)15/h1,3-4,7H,5-6,8,13H2
InChIKeyRTUCFRHHSBTHQZ-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.61
Rot. Bonds1

About 4-(4-amino-3-ethynylphenyl)morpholin-3-one

4-(4-amino-3-ethynylphenyl)morpholin-3-one (PubChem CID 53417795) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-(4-amino-3-ethynylphenyl)morpholin-3-one.

Molecular Properties

Compound Name4-(4-amino-3-ethynylphenyl)morpholin-3-one
PubChem CID53417795
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name4-(4-amino-3-ethynylphenyl)morpholin-3-one
SMILESC#Cc1cc(N2CCOCC2=O)ccc1N
InChIInChI=1S/C12H12N2O2/c1-2-9-7-10(3-4-11(9)13)14-5-6-16-8-12(14)15/h1,3-4,7H,5-6,8,13H2
InChIKeyRTUCFRHHSBTHQZ-UHFFFAOYSA-N
XLogP0.61
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethynylphenyl)morpholin-3-one
CID 119094616
4-(3-amino-4-chlorophenyl)morpholin-3-one
CID 82512872
4-(3-amino-4-nitrophenyl)morpholin-3-one
CID 66869728
4-(3-acetyl-4-aminophenyl)morpholin-3-one
CID 53417687
2-amino-5-(3-oxomorpholin-4-yl)pyridine-3-carbonitrile
CID 91756494
4-(4-methyl-3-nitrophenyl)morpholin-3-one
CID 165481709
2-chloro-5-(3-oxomorpholin-4-yl)benzaldehyde
CID 91756748
7,16-diphenyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-6,17-dione
CID 12887277
(1R,3S,4S)-1-N-[2-cyano-4-(3-oxomorpholin-4-yl)phenyl]-4-hydroxycyclopentane-1,3-dicarboxamide
CID 68689609
4-(2,3-dihydro-1H-indol-5-yl)morpholin-3-one
CID 82512700
5-(3-oxomorpholin-4-yl)benzene-1,3-dicarboxamide
CID 165482135
[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]carbamic acid
CID 91539862

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-ethynylphenyl)morpholin-3-one?
The IUPAC name of 4-(4-amino-3-ethynylphenyl)morpholin-3-one (CID 53417795) is 4-(4-amino-3-ethynylphenyl)morpholin-3-one.
What is the SMILES notation for 4-(4-amino-3-ethynylphenyl)morpholin-3-one?
The canonical SMILES for 4-(4-amino-3-ethynylphenyl)morpholin-3-one is C#Cc1cc(N2CCOCC2=O)ccc1N.
What is the InChIKey of 4-(4-amino-3-ethynylphenyl)morpholin-3-one?
The InChIKey is RTUCFRHHSBTHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-9-7-10(3-4-11(9)13)14-5-6-16-8-12(14)15/h1,3-4,7H,5-6,8,13H2.
What are the key properties of 4-(4-amino-3-ethynylphenyl)morpholin-3-one?
4-(4-amino-3-ethynylphenyl)morpholin-3-one has a molecular weight of 216.24 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-ethynylphenyl)morpholin-3-one is sourced from PubChem (CID 53417795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).