(N-nitroanilino) sulfite

C6H5N2O5S- — CID 57077920

IUPAC(N-nitroanilino) sulfite
SMILESO=[N+]([O-])N(OS(=O)[O-])c1ccccc1
InChIInChI=1S/C6H6N2O5S/c9-8(10)7(13-14(11)12)6-4-2-1-3-5-6/h1-5H,(H,11,12)/p-1
InChIKeyFUEALNVLRXJWBZ-UHFFFAOYSA-M
MW217.18 g/mol
LogP0.41
Rot. Bonds4

About (N-nitroanilino) sulfite

(N-nitroanilino) sulfite (PubChem CID 57077920) has the molecular formula C6H5N2O5S- and a molecular weight of 217.18 g/mol. Its IUPAC name is (N-nitroanilino) sulfite.

Molecular Properties

Compound Name(N-nitroanilino) sulfite
PubChem CID57077920
Molecular FormulaC6H5N2O5S-
Molecular Weight217.18 g/mol
Exact Mass216.99
IUPAC Name(N-nitroanilino) sulfite
SMILESO=[N+]([O-])N(OS(=O)[O-])c1ccccc1
InChIInChI=1S/C6H6N2O5S/c9-8(10)7(13-14(11)12)6-4-2-1-3-5-6/h1-5H,(H,11,12)/p-1
InChIKeyFUEALNVLRXJWBZ-UHFFFAOYSA-M
XLogP0.41
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (N-nitroanilino) sulfite?
The IUPAC name of (N-nitroanilino) sulfite (CID 57077920) is (N-nitroanilino) sulfite.
What is the SMILES notation for (N-nitroanilino) sulfite?
The canonical SMILES for (N-nitroanilino) sulfite is O=[N+]([O-])N(OS(=O)[O-])c1ccccc1.
What is the InChIKey of (N-nitroanilino) sulfite?
The InChIKey is FUEALNVLRXJWBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6N2O5S/c9-8(10)7(13-14(11)12)6-4-2-1-3-5-6/h1-5H,(H,11,12)/p-1.
What are the key properties of (N-nitroanilino) sulfite?
(N-nitroanilino) sulfite has a molecular weight of 217.18 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (N-nitroanilino) sulfite is sourced from PubChem (CID 57077920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).