4-nitrobutane-1,2,3-triol

C4H9NO5 — CID 14886386

IUPAC4-nitrobutane-1,2,3-triol
SMILESO=[N+]([O-])CC(O)C(O)CO
InChIInChI=1S/C4H9NO5/c6-2-4(8)3(7)1-5(9)10/h3-4,6-8H,1-2H2
InChIKeyCUOFQWZTSYDXKW-UHFFFAOYSA-N
MW151.12 g/mol
LogP-2.02
Rot. Bonds4

About 4-nitrobutane-1,2,3-triol

4-nitrobutane-1,2,3-triol (PubChem CID 14886386) has the molecular formula C4H9NO5 and a molecular weight of 151.12 g/mol. Its IUPAC name is 4-nitrobutane-1,2,3-triol.

Molecular Properties

Compound Name4-nitrobutane-1,2,3-triol
PubChem CID14886386
Molecular FormulaC4H9NO5
Molecular Weight151.12 g/mol
Exact Mass151.05
IUPAC Name4-nitrobutane-1,2,3-triol
SMILESO=[N+]([O-])CC(O)C(O)CO
InChIInChI=1S/C4H9NO5/c6-2-4(8)3(7)1-5(9)10/h3-4,6-8H,1-2H2
InChIKeyCUOFQWZTSYDXKW-UHFFFAOYSA-N
XLogP-2.02
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-nitrobutane-1,2,3-triol?
The IUPAC name of 4-nitrobutane-1,2,3-triol (CID 14886386) is 4-nitrobutane-1,2,3-triol.
What is the SMILES notation for 4-nitrobutane-1,2,3-triol?
The canonical SMILES for 4-nitrobutane-1,2,3-triol is O=[N+]([O-])CC(O)C(O)CO.
What is the InChIKey of 4-nitrobutane-1,2,3-triol?
The InChIKey is CUOFQWZTSYDXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO5/c6-2-4(8)3(7)1-5(9)10/h3-4,6-8H,1-2H2.
What are the key properties of 4-nitrobutane-1,2,3-triol?
4-nitrobutane-1,2,3-triol has a molecular weight of 151.12 g/mol, XLogP of -2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrobutane-1,2,3-triol is sourced from PubChem (CID 14886386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).