(2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol

C10H13NO5 — CID 13192797

IUPAC(2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol
SMILESCc1c(OC[C@H](O)CO)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO5/c1-7-9(11(14)15)3-2-4-10(7)16-6-8(13)5-12/h2-4,8,12-13H,5-6H2,1H3/t8-/m1/s1
InChIKeyKTRGWGWGAIKQLZ-MRVPVSSYSA-N
MW227.22 g/mol
LogP0.64
Rot. Bonds5

About (2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol

(2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol (PubChem CID 13192797) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is (2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol
PubChem CID13192797
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name(2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol
SMILESCc1c(OC[C@H](O)CO)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO5/c1-7-9(11(14)15)3-2-4-10(7)16-6-8(13)5-12/h2-4,8,12-13H,5-6H2,1H3/t8-/m1/s1
InChIKeyKTRGWGWGAIKQLZ-MRVPVSSYSA-N
XLogP0.64
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.64
H-Bond Donors ≤ 52
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)-1-(2-methyl-3-nitrophenoxy)propan-2-ol
CID 106933007
1-(4-fluorophenyl)-2-(2-methyl-3-nitrophenoxy)ethanol
CID 109415938
1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067
2-(2-methyl-3-nitrophenoxy)acetamide
CID 47214184
2,2-dimethyl-3-(2-methyl-3-nitrophenoxy)propanoic acid
CID 79622273
1-(3-bromopropoxy)-2-methyl-3-nitrobenzene
CID 43437961
N-methyl-2-(2-methyl-3-nitrophenoxy)ethanamine
CID 43437970
1-but-3-ynoxy-2-methyl-3-nitrobenzene
CID 63655623
N-[2-(2-methyl-3-nitrophenoxy)ethyl]propan-2-amine
CID 43437967
3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 43381859
3-(8-nitroquinolin-5-yl)oxypropane-1,2-diol
CID 116525665
diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate
CID 174484705

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol?
The IUPAC name of (2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol (CID 13192797) is (2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol.
What is the SMILES notation for (2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol?
The canonical SMILES for (2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol is Cc1c(OC[C@H](O)CO)cccc1[N+](=O)[O-].
What is the InChIKey of (2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol?
The InChIKey is KTRGWGWGAIKQLZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13NO5/c1-7-9(11(14)15)3-2-4-10(7)16-6-8(13)5-12/h2-4,8,12-13H,5-6H2,1H3/t8-/m1/s1.
What are the key properties of (2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol?
(2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol has a molecular weight of 227.22 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol is sourced from PubChem (CID 13192797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).