methanol;2-nitrobutan-1-ol

C6H17NO5 — CID 89428843

IUPACmethanol;2-nitrobutan-1-ol
SMILESCCC(CO)[N+](=O)[O-].CO.CO
InChIInChI=1S/C4H9NO3.2CH4O/c1-2-4(3-6)5(7)8;2*1-2/h4,6H,2-3H2,1H3;2*2H,1H3
InChIKeyRSUSAWCWDRELRL-UHFFFAOYSA-N
MW183.20 g/mol
LogP-0.75
Rot. Bonds3

About methanol;2-nitrobutan-1-ol

methanol;2-nitrobutan-1-ol (PubChem CID 89428843) has the molecular formula C6H17NO5 and a molecular weight of 183.20 g/mol. Its IUPAC name is methanol;2-nitrobutan-1-ol.

Molecular Properties

Compound Namemethanol;2-nitrobutan-1-ol
PubChem CID89428843
Molecular FormulaC6H17NO5
Molecular Weight183.20 g/mol
Exact Mass183.11
IUPAC Namemethanol;2-nitrobutan-1-ol
SMILESCCC(CO)[N+](=O)[O-].CO.CO
InChIInChI=1S/C4H9NO3.2CH4O/c1-2-4(3-6)5(7)8;2*1-2/h4,6H,2-3H2,1H3;2*2H,1H3
InChIKeyRSUSAWCWDRELRL-UHFFFAOYSA-N
XLogP-0.75
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.20
LogP ≤ 5-0.75
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 methanol;2-nitrobutan-1-ol?
The IUPAC name of methanol;2-nitrobutan-1-ol (CID 89428843) is methanol;2-nitrobutan-1-ol.
What is the SMILES notation for methanol;2-nitrobutan-1-ol?
The canonical SMILES for methanol;2-nitrobutan-1-ol is CCC(CO)[N+](=O)[O-].CO.CO.
What is the InChIKey of methanol;2-nitrobutan-1-ol?
The InChIKey is RSUSAWCWDRELRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3.2CH4O/c1-2-4(3-6)5(7)8;2*1-2/h4,6H,2-3H2,1H3;2*2H,1H3.
What are the key properties of methanol;2-nitrobutan-1-ol?
methanol;2-nitrobutan-1-ol has a molecular weight of 183.20 g/mol, XLogP of -0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-nitrobutan-1-ol is sourced from PubChem (CID 89428843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).