2-nitrobutan-2-ol

C4H9NO3 — CID 87824287

IUPAC2-nitrobutan-2-ol
SMILESCCC(C)(O)[N+](=O)[O-]
InChIInChI=1S/C4H9NO3/c1-3-4(2,6)5(7)8/h6H,3H2,1-2H3
InChIKeySWTMSOSBOUNBHO-UHFFFAOYSA-N
MW119.12 g/mol
LogP0.38
Rot. Bonds2

About 2-nitrobutan-2-ol

2-nitrobutan-2-ol (PubChem CID 87824287) has the molecular formula C4H9NO3 and a molecular weight of 119.12 g/mol. Its IUPAC name is 2-nitrobutan-2-ol.

Molecular Properties

Compound Name2-nitrobutan-2-ol
PubChem CID87824287
Molecular FormulaC4H9NO3
Molecular Weight119.12 g/mol
Exact Mass119.06
IUPAC Name2-nitrobutan-2-ol
SMILESCCC(C)(O)[N+](=O)[O-]
InChIInChI=1S/C4H9NO3/c1-3-4(2,6)5(7)8/h6H,3H2,1-2H3
InChIKeySWTMSOSBOUNBHO-UHFFFAOYSA-N
XLogP0.38
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tris(nitric acid);propane-1,1,1-triol
CID 173173242
3,3-dimethylpentane;tris(nitric acid)
CID 173399914
1-fluoro-1-nitroethanol
CID 19069852
2-methylpropan-2-ol;nickel(2+);dinitrate
CID 160793047
1-nitrobutane-1,1-diol
CID 175028969
2-nitropropane-1,1,2-triol
CID 174858439
4-methyl-4-nitropentan-2-ol
CID 12028005
2-acetyl-4-methyl-4-nitropentanoic acid
CID 130366277
2-hydroxy-2-nitropropanoic acid
CID 90460213
2-ethyl-2-(hydroxymethyl)propane-1,3-diol trinitrate
CID 23002731
2,3,3-trimethyl-1,1-dinitropent-1-ene
CID 88832757
2,2-dimethylpropane trinitrate
CID 18674756

Frequently Asked Questions

What is the IUPAC name of 2-nitrobutan-2-ol?
The IUPAC name of 2-nitrobutan-2-ol (CID 87824287) is 2-nitrobutan-2-ol.
What is the SMILES notation for 2-nitrobutan-2-ol?
The canonical SMILES for 2-nitrobutan-2-ol is CCC(C)(O)[N+](=O)[O-].
What is the InChIKey of 2-nitrobutan-2-ol?
The InChIKey is SWTMSOSBOUNBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3/c1-3-4(2,6)5(7)8/h6H,3H2,1-2H3.
What are the key properties of 2-nitrobutan-2-ol?
2-nitrobutan-2-ol has a molecular weight of 119.12 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrobutan-2-ol is sourced from PubChem (CID 87824287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).