(2-morpholin-4-yl-5-nitrophenyl) hydrogen sulfite

C10H12N2O6S — CID 57221693

IUPAC(2-morpholin-4-yl-5-nitrophenyl) hydrogen sulfite
SMILESO=[N+]([O-])c1ccc(N2CCOCC2)c(OS(=O)O)c1
InChIInChI=1S/C10H12N2O6S/c13-12(14)8-1-2-9(10(7-8)18-19(15)16)11-3-5-17-6-4-11/h1-2,7H,3-6H2,(H,15,16)
InChIKeyMFHVLMKACASCOF-UHFFFAOYSA-N
MW288.28 g/mol
LogP0.95
Rot. Bonds4

About (2-morpholin-4-yl-5-nitrophenyl) hydrogen sulfite

(2-morpholin-4-yl-5-nitrophenyl) hydrogen sulfite (PubChem CID 57221693) has the molecular formula C10H12N2O6S and a molecular weight of 288.28 g/mol. Its IUPAC name is (2-morpholin-4-yl-5-nitrophenyl) hydrogen sulfite.

Molecular Properties

Compound Name(2-morpholin-4-yl-5-nitrophenyl) hydrogen sulfite
PubChem CID57221693
Molecular FormulaC10H12N2O6S
Molecular Weight288.28 g/mol
Exact Mass288.04
IUPAC Name(2-morpholin-4-yl-5-nitrophenyl) hydrogen sulfite
SMILESO=[N+]([O-])c1ccc(N2CCOCC2)c(OS(=O)O)c1
InChIInChI=1S/C10H12N2O6S/c13-12(14)8-1-2-9(10(7-8)18-19(15)16)11-3-5-17-6-4-11/h1-2,7H,3-6H2,(H,15,16)
InChIKeyMFHVLMKACASCOF-UHFFFAOYSA-N
XLogP0.95
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(5-nitro-2-piperidin-1-ylphenyl) sulfite
CID 57251043
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
bis(2-morpholin-4-yl-4-nitrophenyl)methanone
CID 15355385
N-methyl-2-morpholin-4-yl-5-nitroaniline
CID 174765763
4-[2-(2-methylsulfinylethyl)-4-nitrophenyl]morpholine
CID 141441118
2-morpholin-4-yl-4-nitrobenzamide
CID 118024291
3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine
CID 69365394
naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075436
(2,4-dinitrophenyl)-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]diazene
CID 59006096
N-(4-hydroxycyclohexyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 78767414
N-(2-morpholin-4-yl-4-nitrophenyl)-4-nitrobenzamide
CID 17220893
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-5-nitrophenyl) hydrogen sulfite?
The IUPAC name of (2-morpholin-4-yl-5-nitrophenyl) hydrogen sulfite (CID 57221693) is (2-morpholin-4-yl-5-nitrophenyl) hydrogen sulfite.
What is the SMILES notation for (2-morpholin-4-yl-5-nitrophenyl) hydrogen sulfite?
The canonical SMILES for (2-morpholin-4-yl-5-nitrophenyl) hydrogen sulfite is O=[N+]([O-])c1ccc(N2CCOCC2)c(OS(=O)O)c1.
What is the InChIKey of (2-morpholin-4-yl-5-nitrophenyl) hydrogen sulfite?
The InChIKey is MFHVLMKACASCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6S/c13-12(14)8-1-2-9(10(7-8)18-19(15)16)11-3-5-17-6-4-11/h1-2,7H,3-6H2,(H,15,16).
What are the key properties of (2-morpholin-4-yl-5-nitrophenyl) hydrogen sulfite?
(2-morpholin-4-yl-5-nitrophenyl) hydrogen sulfite has a molecular weight of 288.28 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-5-nitrophenyl) hydrogen sulfite is sourced from PubChem (CID 57221693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).