4-(2-methyl-1,3-dioxolan-2-yl)-3-nitrobutan-2-ol

C8H15NO5 — CID 13303205

IUPAC4-(2-methyl-1,3-dioxolan-2-yl)-3-nitrobutan-2-ol
SMILESCC(O)C(CC1(C)OCCO1)[N+](=O)[O-]
InChIInChI=1S/C8H15NO5/c1-6(10)7(9(11)12)5-8(2)13-3-4-14-8/h6-7,10H,3-5H2,1-2H3
InChIKeyNYNPTXLJPKRWNS-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.17
Rot. Bonds4

About 4-(2-methyl-1,3-dioxolan-2-yl)-3-nitrobutan-2-ol

4-(2-methyl-1,3-dioxolan-2-yl)-3-nitrobutan-2-ol (PubChem CID 13303205) has the molecular formula C8H15NO5 and a molecular weight of 205.21 g/mol. Its IUPAC name is 4-(2-methyl-1,3-dioxolan-2-yl)-3-nitrobutan-2-ol.

Molecular Properties

Compound Name4-(2-methyl-1,3-dioxolan-2-yl)-3-nitrobutan-2-ol
PubChem CID13303205
Molecular FormulaC8H15NO5
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name4-(2-methyl-1,3-dioxolan-2-yl)-3-nitrobutan-2-ol
SMILESCC(O)C(CC1(C)OCCO1)[N+](=O)[O-]
InChIInChI=1S/C8H15NO5/c1-6(10)7(9(11)12)5-8(2)13-3-4-14-8/h6-7,10H,3-5H2,1-2H3
InChIKeyNYNPTXLJPKRWNS-UHFFFAOYSA-N
XLogP0.17
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.17
H-Bond Donors ≤ 51
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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Related Compounds

(2R)-3-nitropentan-2-ol
CID 57147135
3-(2-methyl-1,3-dioxolan-2-yl)propane-1,2-diol
CID 71381727
2-[(2-methyl-1,3-dioxolan-2-yl)methyl]propane-1,3-diol
CID 86098194
2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane
CID 14086865
2,2-dideuterio-1-(4-nitrophenyl)-2-[2-(trideuteriomethyl)-1,3-dioxolan-2-yl]ethanol
CID 10978132
(2R)-3-nitrobutan-2-ol
CID 57132293
2-(2-hydroxyethylamino)-3-(2-methyl-1,3-dioxolan-2-yl)propanoic acid
CID 123306359
2-[(2R)-5-iodo-2-methylpentyl]-2-methyl-1,3-dioxolane
CID 10990159
ethyl (E,4R,5R)-5-hydroxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-enoate
CID 46849797
2-methyl-6-(2-methyl-1,3-dioxolan-2-yl)hexan-3-ol
CID 14689313
copper 1-nitroethanol
CID 87244389
azane;1-nitroethanol
CID 88789428

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-dioxolan-2-yl)-3-nitrobutan-2-ol?
The IUPAC name of 4-(2-methyl-1,3-dioxolan-2-yl)-3-nitrobutan-2-ol (CID 13303205) is 4-(2-methyl-1,3-dioxolan-2-yl)-3-nitrobutan-2-ol.
What is the SMILES notation for 4-(2-methyl-1,3-dioxolan-2-yl)-3-nitrobutan-2-ol?
The canonical SMILES for 4-(2-methyl-1,3-dioxolan-2-yl)-3-nitrobutan-2-ol is CC(O)C(CC1(C)OCCO1)[N+](=O)[O-].
What is the InChIKey of 4-(2-methyl-1,3-dioxolan-2-yl)-3-nitrobutan-2-ol?
The InChIKey is NYNPTXLJPKRWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5/c1-6(10)7(9(11)12)5-8(2)13-3-4-14-8/h6-7,10H,3-5H2,1-2H3.
What are the key properties of 4-(2-methyl-1,3-dioxolan-2-yl)-3-nitrobutan-2-ol?
4-(2-methyl-1,3-dioxolan-2-yl)-3-nitrobutan-2-ol has a molecular weight of 205.21 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-dioxolan-2-yl)-3-nitrobutan-2-ol is sourced from PubChem (CID 13303205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).