[2-(hydroxymethyl)-6-nitrophenyl] 2-methylpropanoate

C11H13NO5 — CID 170949276

IUPAC[2-(hydroxymethyl)-6-nitrophenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1c(CO)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5/c1-7(2)11(14)17-10-8(6-13)4-3-5-9(10)12(15)16/h3-5,7,13H,6H2,1-2H3
InChIKeyRQYWSQJZVGIGFZ-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.65
Rot. Bonds4

About [2-(hydroxymethyl)-6-nitrophenyl] 2-methylpropanoate

[2-(hydroxymethyl)-6-nitrophenyl] 2-methylpropanoate (PubChem CID 170949276) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is [2-(hydroxymethyl)-6-nitrophenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-6-nitrophenyl] 2-methylpropanoate
PubChem CID170949276
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name[2-(hydroxymethyl)-6-nitrophenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1c(CO)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5/c1-7(2)11(14)17-10-8(6-13)4-3-5-9(10)12(15)16/h3-5,7,13H,6H2,1-2H3
InChIKeyRQYWSQJZVGIGFZ-UHFFFAOYSA-N
XLogP1.65
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.65
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-naphthalen-1-yloxy-N-(2-nitrophenyl)propanamide
CID 7851042
methanol;(2-nitrophenyl)methanol
CID 70046885
(2-nitrophenyl)methanol
CID 11923
[2-(2-fluoro-6-nitrophenoxy)phenyl]methanol
CID 104831942
[2-(2-nitrophenoxy)phenyl]methanol
CID 54915252
[3-bromo-2-[(2-nitrophenyl)methoxy]phenyl]methanol
CID 61391476
1-(2-ethoxy-3-nitrophenyl)propan-2-one
CID 118824526
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-nitrophenyl)acetate
CID 55525564
N-(2-methoxy-3-nitrophenyl)-2-propylpentanamide
CID 24847620
2-amino-3-methoxy-N-(2-methyl-3-nitrophenyl)propanamide
CID 81082853
[2-(bromomethyl)-6-nitrophenyl]methanol
CID 133061425
1-(2-nitronaphthalen-1-yl)ethyl 2-methylpropanoate
CID 58123079

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-6-nitrophenyl] 2-methylpropanoate?
The IUPAC name of [2-(hydroxymethyl)-6-nitrophenyl] 2-methylpropanoate (CID 170949276) is [2-(hydroxymethyl)-6-nitrophenyl] 2-methylpropanoate.
What is the SMILES notation for [2-(hydroxymethyl)-6-nitrophenyl] 2-methylpropanoate?
The canonical SMILES for [2-(hydroxymethyl)-6-nitrophenyl] 2-methylpropanoate is CC(C)C(=O)Oc1c(CO)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(hydroxymethyl)-6-nitrophenyl] 2-methylpropanoate?
The InChIKey is RQYWSQJZVGIGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-7(2)11(14)17-10-8(6-13)4-3-5-9(10)12(15)16/h3-5,7,13H,6H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)-6-nitrophenyl] 2-methylpropanoate?
[2-(hydroxymethyl)-6-nitrophenyl] 2-methylpropanoate has a molecular weight of 239.23 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-6-nitrophenyl] 2-methylpropanoate is sourced from PubChem (CID 170949276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).