nitric acid;2-nitrobutan-1-ol

C4H10N2O6 — CID 88722915

IUPACnitric acid;2-nitrobutan-1-ol
SMILESCCC(CO)[N+](=O)[O-].O=[N+]([O-])O
InChIInChI=1S/C4H9NO3.HNO3/c1-2-4(3-6)5(7)8;2-1(3)4/h4,6H,2-3H2,1H3;(H,2,3,4)
InChIKeyJWGSFDJYVBLGNI-UHFFFAOYSA-N
MW182.13 g/mol
LogP-0.31
Rot. Bonds3

About nitric acid;2-nitrobutan-1-ol

nitric acid;2-nitrobutan-1-ol (PubChem CID 88722915) has the molecular formula C4H10N2O6 and a molecular weight of 182.13 g/mol. Its IUPAC name is nitric acid;2-nitrobutan-1-ol.

Molecular Properties

Compound Namenitric acid;2-nitrobutan-1-ol
PubChem CID88722915
Molecular FormulaC4H10N2O6
Molecular Weight182.13 g/mol
Exact Mass182.05
IUPAC Namenitric acid;2-nitrobutan-1-ol
SMILESCCC(CO)[N+](=O)[O-].O=[N+]([O-])O
InChIInChI=1S/C4H9NO3.HNO3/c1-2-4(3-6)5(7)8;2-1(3)4/h4,6H,2-3H2,1H3;(H,2,3,4)
InChIKeyJWGSFDJYVBLGNI-UHFFFAOYSA-N
XLogP-0.31
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.13
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
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 nitric acid;2-nitrobutan-1-ol?
The IUPAC name of nitric acid;2-nitrobutan-1-ol (CID 88722915) is nitric acid;2-nitrobutan-1-ol.
What is the SMILES notation for nitric acid;2-nitrobutan-1-ol?
The canonical SMILES for nitric acid;2-nitrobutan-1-ol is CCC(CO)[N+](=O)[O-].O=[N+]([O-])O.
What is the InChIKey of nitric acid;2-nitrobutan-1-ol?
The InChIKey is JWGSFDJYVBLGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3.HNO3/c1-2-4(3-6)5(7)8;2-1(3)4/h4,6H,2-3H2,1H3;(H,2,3,4).
What are the key properties of nitric acid;2-nitrobutan-1-ol?
nitric acid;2-nitrobutan-1-ol has a molecular weight of 182.13 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitric acid;2-nitrobutan-1-ol is sourced from PubChem (CID 88722915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).