1-nitrobutane-1,1-diol

C4H9NO4 — CID 175028969

IUPAC1-nitrobutane-1,1-diol
SMILESCCCC(O)(O)[N+](=O)[O-]
InChIInChI=1S/C4H9NO4/c1-2-3-4(6,7)5(8)9/h6-7H,2-3H2,1H3
InChIKeyQARIDYYOSKTACX-UHFFFAOYSA-N
MW135.12 g/mol
LogP-0.30
Rot. Bonds3

About 1-nitrobutane-1,1-diol

1-nitrobutane-1,1-diol (PubChem CID 175028969) has the molecular formula C4H9NO4 and a molecular weight of 135.12 g/mol. Its IUPAC name is 1-nitrobutane-1,1-diol.

Molecular Properties

Compound Name1-nitrobutane-1,1-diol
PubChem CID175028969
Molecular FormulaC4H9NO4
Molecular Weight135.12 g/mol
Exact Mass135.05
IUPAC Name1-nitrobutane-1,1-diol
SMILESCCCC(O)(O)[N+](=O)[O-]
InChIInChI=1S/C4H9NO4/c1-2-3-4(6,7)5(8)9/h6-7H,2-3H2,1H3
InChIKeyQARIDYYOSKTACX-UHFFFAOYSA-N
XLogP-0.30
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-nitrobutan-2-ol
CID 87824287
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CID 134944064
ditert-butyl 4-nitro-4-propylheptanedioate
CID 143635632
tris(nitric acid);propane-1,1,1-triol
CID 173173242
2-nitro-2-propyloctan-1-ol
CID 87201120
3-nitro-3-nitrosohexane
CID 134883989
2,2-dinitropentyl prop-2-enoate
CID 102248212
2-nitro-2-pentylheptan-1-ol
CID 87201094
2-hexyl-2-nitrononan-1-ol
CID 87201075
2-butyl-2-nitroheptan-1-ol
CID 87201188
2-dimethoxyphosphoryl-1-nitropentan-2-ol
CID 15685109
1-fluoro-1-nitroethanol
CID 19069852

Frequently Asked Questions

What is the IUPAC name of 1-nitrobutane-1,1-diol?
The IUPAC name of 1-nitrobutane-1,1-diol (CID 175028969) is 1-nitrobutane-1,1-diol.
What is the SMILES notation for 1-nitrobutane-1,1-diol?
The canonical SMILES for 1-nitrobutane-1,1-diol is CCCC(O)(O)[N+](=O)[O-].
What is the InChIKey of 1-nitrobutane-1,1-diol?
The InChIKey is QARIDYYOSKTACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4/c1-2-3-4(6,7)5(8)9/h6-7H,2-3H2,1H3.
What are the key properties of 1-nitrobutane-1,1-diol?
1-nitrobutane-1,1-diol has a molecular weight of 135.12 g/mol, XLogP of -0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrobutane-1,1-diol is sourced from PubChem (CID 175028969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).