2-nitrobutan-1-ol

C4H9NO3 — CID 11864

IUPAC2-nitrobutan-1-ol
SMILESCCC(CO)[N+](=O)[O-]
InChIInChI=1S/C4H9NO3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3
InChIKeyMHIHRIPETCJEMQ-UHFFFAOYSA-N
MW119.12 g/mol
LogP0.03
Rot. Bonds3

About 2-nitrobutan-1-ol

2-nitrobutan-1-ol (PubChem CID 11864) has the molecular formula C4H9NO3 and a molecular weight of 119.12 g/mol. Its IUPAC name is 2-nitrobutan-1-ol.

Molecular Properties

Compound Name2-nitrobutan-1-ol
PubChem CID11864
Molecular FormulaC4H9NO3
Molecular Weight119.12 g/mol
Exact Mass119.06
IUPAC Name2-nitrobutan-1-ol
SMILESCCC(CO)[N+](=O)[O-]
InChIInChI=1S/C4H9NO3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3
InChIKeyMHIHRIPETCJEMQ-UHFFFAOYSA-N
XLogP0.03
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

(2S,5R)-2,5-dinitrohexane-1,6-diol
CID 92543376
2-nitrohexan-1-ol
CID 21389445
2-nitrohexadecan-1-ol
CID 87201077
2-nitrobutyl nitrate
CID 54181921
butane-1,2-diol;bis(nitric acid)
CID 86200178
azanium;ethanol;nitrate
CID 172727764
2-methylbutane;nitric acid
CID 158412732
2,6-dinitrohexan-1-ol
CID 119097327
2-ethyl-4-nitrobutan-1-ol
CID 74341087
propane-1,2-diol;yttrium(3+);trinitrate
CID 172735884
1-nitropropan-1-ol;hydrobromide
CID 174552907
sodium;propane-1,2-diol;nitrate
CID 174898627

Frequently Asked Questions

What is the IUPAC name of 2-nitrobutan-1-ol?
The IUPAC name of 2-nitrobutan-1-ol (CID 11864) is 2-nitrobutan-1-ol.
What is the SMILES notation for 2-nitrobutan-1-ol?
The canonical SMILES for 2-nitrobutan-1-ol is CCC(CO)[N+](=O)[O-].
What is the InChIKey of 2-nitrobutan-1-ol?
The InChIKey is MHIHRIPETCJEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3.
What are the key properties of 2-nitrobutan-1-ol?
2-nitrobutan-1-ol has a molecular weight of 119.12 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrobutan-1-ol is sourced from PubChem (CID 11864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).