(5-nitro-2-piperidin-1-ylphenyl) sulfite

C11H13N2O5S- — CID 57251043

IUPAC(5-nitro-2-piperidin-1-ylphenyl) sulfite
SMILESO=[N+]([O-])c1ccc(N2CCCCC2)c(OS(=O)[O-])c1
InChIInChI=1S/C11H14N2O5S/c14-13(15)9-4-5-10(11(8-9)18-19(16)17)12-6-2-1-3-7-12/h4-5,8H,1-3,6-7H2,(H,16,17)/p-1
InChIKeyKYLYEOJBEPPRGS-UHFFFAOYSA-M
MW285.30 g/mol
LogP1.76
Rot. Bonds4

About (5-nitro-2-piperidin-1-ylphenyl) sulfite

(5-nitro-2-piperidin-1-ylphenyl) sulfite (PubChem CID 57251043) has the molecular formula C11H13N2O5S- and a molecular weight of 285.30 g/mol. Its IUPAC name is (5-nitro-2-piperidin-1-ylphenyl) sulfite.

Molecular Properties

Compound Name(5-nitro-2-piperidin-1-ylphenyl) sulfite
PubChem CID57251043
Molecular FormulaC11H13N2O5S-
Molecular Weight285.30 g/mol
Exact Mass285.06
IUPAC Name(5-nitro-2-piperidin-1-ylphenyl) sulfite
SMILESO=[N+]([O-])c1ccc(N2CCCCC2)c(OS(=O)[O-])c1
InChIInChI=1S/C11H14N2O5S/c14-13(15)9-4-5-10(11(8-9)18-19(16)17)12-6-2-1-3-7-12/h4-5,8H,1-3,6-7H2,(H,16,17)/p-1
InChIKeyKYLYEOJBEPPRGS-UHFFFAOYSA-M
XLogP1.76
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.76
H-Bond Donors ≤ 50
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

(2-morpholin-4-yl-5-nitrophenyl) hydrogen sulfite
CID 57221693
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
potassium (2-chloro-5-nitrophenyl) sulfite
CID 175273368
1-amino-3-(5-nitro-2-pyrrolidin-1-ylphenoxy)propan-2-ol
CID 511429
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
lithium (2,4-dinitrophenyl) sulfite
CID 175163574
1-(2-chloro-5-nitrophenyl)pyrrolidine
CID 673948
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620
(5-nitro-2-piperidin-1-ylphenyl)methylidenehydrazine
CID 168531238
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099

Frequently Asked Questions

What is the IUPAC name of (5-nitro-2-piperidin-1-ylphenyl) sulfite?
The IUPAC name of (5-nitro-2-piperidin-1-ylphenyl) sulfite (CID 57251043) is (5-nitro-2-piperidin-1-ylphenyl) sulfite.
What is the SMILES notation for (5-nitro-2-piperidin-1-ylphenyl) sulfite?
The canonical SMILES for (5-nitro-2-piperidin-1-ylphenyl) sulfite is O=[N+]([O-])c1ccc(N2CCCCC2)c(OS(=O)[O-])c1.
What is the InChIKey of (5-nitro-2-piperidin-1-ylphenyl) sulfite?
The InChIKey is KYLYEOJBEPPRGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14N2O5S/c14-13(15)9-4-5-10(11(8-9)18-19(16)17)12-6-2-1-3-7-12/h4-5,8H,1-3,6-7H2,(H,16,17)/p-1.
What are the key properties of (5-nitro-2-piperidin-1-ylphenyl) sulfite?
(5-nitro-2-piperidin-1-ylphenyl) sulfite has a molecular weight of 285.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-2-piperidin-1-ylphenyl) sulfite is sourced from PubChem (CID 57251043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).