1-[(2S)-2-(4-methyl-2-nitrophenoxy)propanoyl]imidazolidin-2-one

C13H15N3O5 — CID 8941013

IUPAC1-[(2S)-2-(4-methyl-2-nitrophenoxy)propanoyl]imidazolidin-2-one
SMILESCc1ccc(O[C@@H](C)C(=O)N2CCNC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O5/c1-8-3-4-11(10(7-8)16(19)20)21-9(2)12(17)15-6-5-14-13(15)18/h3-4,7,9H,5-6H2,1-2H3,(H,14,18)/t9-/m0/s1
InChIKeyVMGBOGLQJIHSFO-VIFPVBQESA-N
MW293.28 g/mol
LogP1.22
Rot. Bonds4

About 1-[(2S)-2-(4-methyl-2-nitrophenoxy)propanoyl]imidazolidin-2-one

1-[(2S)-2-(4-methyl-2-nitrophenoxy)propanoyl]imidazolidin-2-one (PubChem CID 8941013) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 1-[(2S)-2-(4-methyl-2-nitrophenoxy)propanoyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-(4-methyl-2-nitrophenoxy)propanoyl]imidazolidin-2-one
PubChem CID8941013
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name1-[(2S)-2-(4-methyl-2-nitrophenoxy)propanoyl]imidazolidin-2-one
SMILESCc1ccc(O[C@@H](C)C(=O)N2CCNC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O5/c1-8-3-4-11(10(7-8)16(19)20)21-9(2)12(17)15-6-5-14-13(15)18/h3-4,7,9H,5-6H2,1-2H3,(H,14,18)/t9-/m0/s1
InChIKeyVMGBOGLQJIHSFO-VIFPVBQESA-N
XLogP1.22
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-amino-3-nitrobenzoate
CID 46619837
4-[(2S)-2-(4-methoxy-2-nitrophenoxy)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8886531
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (2S)-2-(4-chloro-2-methylphenoxy)propanoate
CID 30500787
(2R)-1-(4-bromophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one
CID 8563079
2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 43137723
(2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one
CID 8561805
(2R)-2-(4-methyl-2-nitrophenoxy)-N-(3-methylphenyl)propanamide
CID 8562253
(2R)-1-[4-(difluoromethoxy)phenyl]-2-(4-methyl-2-nitrophenoxy)propan-1-one
CID 8560303
(2R)-N-(2-bromo-4-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941347
(2S)-N-(4-chlorophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8562600
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2,4,6-trimethylbenzoate
CID 18169660
4-(4-methyl-2-nitrophenoxy)pentanoic acid
CID 62212721

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-methyl-2-nitrophenoxy)propanoyl]imidazolidin-2-one?
The IUPAC name of 1-[(2S)-2-(4-methyl-2-nitrophenoxy)propanoyl]imidazolidin-2-one (CID 8941013) is 1-[(2S)-2-(4-methyl-2-nitrophenoxy)propanoyl]imidazolidin-2-one.
What is the SMILES notation for 1-[(2S)-2-(4-methyl-2-nitrophenoxy)propanoyl]imidazolidin-2-one?
The canonical SMILES for 1-[(2S)-2-(4-methyl-2-nitrophenoxy)propanoyl]imidazolidin-2-one is Cc1ccc(O[C@@H](C)C(=O)N2CCNC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(2S)-2-(4-methyl-2-nitrophenoxy)propanoyl]imidazolidin-2-one?
The InChIKey is VMGBOGLQJIHSFO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15N3O5/c1-8-3-4-11(10(7-8)16(19)20)21-9(2)12(17)15-6-5-14-13(15)18/h3-4,7,9H,5-6H2,1-2H3,(H,14,18)/t9-/m0/s1.
What are the key properties of 1-[(2S)-2-(4-methyl-2-nitrophenoxy)propanoyl]imidazolidin-2-one?
1-[(2S)-2-(4-methyl-2-nitrophenoxy)propanoyl]imidazolidin-2-one has a molecular weight of 293.28 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-methyl-2-nitrophenoxy)propanoyl]imidazolidin-2-one is sourced from PubChem (CID 8941013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).