3-nitro-4-phenoxybutan-2-ol

C10H13NO4 — CID 91179947

IUPAC3-nitro-4-phenoxybutan-2-ol
SMILESCC(O)C(COc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H13NO4/c1-8(12)10(11(13)14)7-15-9-5-3-2-4-6-9/h2-6,8,10,12H,7H2,1H3
InChIKeyOAZIUDOSXNLIFB-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.09
Rot. Bonds5

About 3-nitro-4-phenoxybutan-2-ol

3-nitro-4-phenoxybutan-2-ol (PubChem CID 91179947) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-nitro-4-phenoxybutan-2-ol.

Molecular Properties

Compound Name3-nitro-4-phenoxybutan-2-ol
PubChem CID91179947
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name3-nitro-4-phenoxybutan-2-ol
SMILESCC(O)C(COc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H13NO4/c1-8(12)10(11(13)14)7-15-9-5-3-2-4-6-9/h2-6,8,10,12H,7H2,1H3
InChIKeyOAZIUDOSXNLIFB-UHFFFAOYSA-N
XLogP1.09
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
[(2S)-2-hydroxy-3-phenoxypropyl] nitrate
CID 177409654
(2R,3S)-1-phenoxybutane-2,3-diol
CID 91247113
(2S,3R)-1-phenoxybutane-2,3-diol
CID 91592541
ethane;1-phenoxypropan-2-ol
CID 90926921
acetic acid;1-phenoxypropan-2-ol
CID 68567525
ethane;1-phenoxypropan-2-ol;propane
CID 90979198
(2S)-2-methyl-3-phenoxypropanoic acid
CID 11367349
1-ethoxypropan-2-ol;1-phenoxypropan-2-ol
CID 70813597
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
2-hydroxy-3-phenoxypropanoic acid
CID 67592895
benzoic acid;1-phenoxypropan-2-ol
CID 70185912

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-phenoxybutan-2-ol?
The IUPAC name of 3-nitro-4-phenoxybutan-2-ol (CID 91179947) is 3-nitro-4-phenoxybutan-2-ol.
What is the SMILES notation for 3-nitro-4-phenoxybutan-2-ol?
The canonical SMILES for 3-nitro-4-phenoxybutan-2-ol is CC(O)C(COc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-phenoxybutan-2-ol?
The InChIKey is OAZIUDOSXNLIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-8(12)10(11(13)14)7-15-9-5-3-2-4-6-9/h2-6,8,10,12H,7H2,1H3.
What are the key properties of 3-nitro-4-phenoxybutan-2-ol?
3-nitro-4-phenoxybutan-2-ol has a molecular weight of 211.22 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-phenoxybutan-2-ol is sourced from PubChem (CID 91179947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).