3-nitropropyl hydrogen sulfite

C3H7NO5S — CID 174785156

IUPAC3-nitropropyl hydrogen sulfite
SMILESO=[N+]([O-])CCCOS(=O)O
InChIInChI=1S/C3H7NO5S/c5-4(6)2-1-3-9-10(7)8/h1-3H2,(H,7,8)
InChIKeyXILUJCQFCDHBMF-UHFFFAOYSA-N
MW169.16 g/mol
LogP-0.19
Rot. Bonds5

About 3-nitropropyl hydrogen sulfite

3-nitropropyl hydrogen sulfite (PubChem CID 174785156) has the molecular formula C3H7NO5S and a molecular weight of 169.16 g/mol. Its IUPAC name is 3-nitropropyl hydrogen sulfite.

Molecular Properties

Compound Name3-nitropropyl hydrogen sulfite
PubChem CID174785156
Molecular FormulaC3H7NO5S
Molecular Weight169.16 g/mol
Exact Mass169.00
IUPAC Name3-nitropropyl hydrogen sulfite
SMILESO=[N+]([O-])CCCOS(=O)O
InChIInChI=1S/C3H7NO5S/c5-4(6)2-1-3-9-10(7)8/h1-3H2,(H,7,8)
InChIKeyXILUJCQFCDHBMF-UHFFFAOYSA-N
XLogP-0.19
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.16
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of 3-nitropropyl hydrogen sulfite?
The IUPAC name of 3-nitropropyl hydrogen sulfite (CID 174785156) is 3-nitropropyl hydrogen sulfite.
What is the SMILES notation for 3-nitropropyl hydrogen sulfite?
The canonical SMILES for 3-nitropropyl hydrogen sulfite is O=[N+]([O-])CCCOS(=O)O.
What is the InChIKey of 3-nitropropyl hydrogen sulfite?
The InChIKey is XILUJCQFCDHBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO5S/c5-4(6)2-1-3-9-10(7)8/h1-3H2,(H,7,8).
What are the key properties of 3-nitropropyl hydrogen sulfite?
3-nitropropyl hydrogen sulfite has a molecular weight of 169.16 g/mol, XLogP of -0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitropropyl hydrogen sulfite is sourced from PubChem (CID 174785156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).