methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate

C13H16N2O4S — CID 70845672

IUPACmethyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate
SMILESCOC(=O)c1cc(CN2CCSCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4S/c1-19-13(16)11-8-10(2-3-12(11)15(17)18)9-14-4-6-20-7-5-14/h2-3,8H,4-7,9H2,1H3
InChIKeyJUGOWOHDOICEMP-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.93
Rot. Bonds4

About methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate

methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate (PubChem CID 70845672) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate
PubChem CID70845672
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Namemethyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate
SMILESCOC(=O)c1cc(CN2CCSCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4S/c1-19-13(16)11-8-10(2-3-12(11)15(17)18)9-14-4-6-20-7-5-14/h2-3,8H,4-7,9H2,1H3
InChIKeyJUGOWOHDOICEMP-UHFFFAOYSA-N
XLogP1.93
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 2-nitro-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzoate
CID 67527895
methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 67528532
methyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate
CID 70954936
methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210
[2-nitro-4-(thiomorpholin-4-ylmethyl)phenyl]hydrazine
CID 62245555
2-nitro-N-propyl-4-(thiomorpholin-4-ylmethyl)aniline
CID 62177701
methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate
CID 36592451
methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate
CID 61419246
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
methyl 2-nitro-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate
CID 58964531
methyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate
CID 70846008

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate?
The IUPAC name of methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate (CID 70845672) is methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate.
What is the SMILES notation for methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate?
The canonical SMILES for methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate is COC(=O)c1cc(CN2CCSCC2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate?
The InChIKey is JUGOWOHDOICEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-19-13(16)11-8-10(2-3-12(11)15(17)18)9-14-4-6-20-7-5-14/h2-3,8H,4-7,9H2,1H3.
What are the key properties of methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate?
methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate has a molecular weight of 296.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 70845672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).