2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol

C10H11NO5 — CID 86089329

IUPAC2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol
SMILESCC1(CCO)Oc2ccc([N+](=O)[O-])cc2O1
InChIInChI=1S/C10H11NO5/c1-10(4-5-12)15-8-3-2-7(11(13)14)6-9(8)16-10/h2-3,6,12H,4-5H2,1H3
InChIKeyOOCDFYMQXAZHSA-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.46
Rot. Bonds3

About 2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol

2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol (PubChem CID 86089329) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol.

Molecular Properties

Compound Name2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol
PubChem CID86089329
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol
SMILESCC1(CCO)Oc2ccc([N+](=O)[O-])cc2O1
InChIInChI=1S/C10H11NO5/c1-10(4-5-12)15-8-3-2-7(11(13)14)6-9(8)16-10/h2-3,6,12H,4-5H2,1H3
InChIKeyOOCDFYMQXAZHSA-UHFFFAOYSA-N
XLogP1.46
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.46
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

2-ethyl-5-nitro-2-propyl-1,3-benzodioxole
CID 121011257
2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
CID 13255697
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
CID 66929592
2,2,4,4-tetramethyl-6-nitro-3H-chromene
CID 71376201
2,2-bis(methoxymethyl)-6-nitrochromen-3-ol
CID 142629975
2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole
CID 54521392
2-(2-iodo-N-methyl-4-nitroanilino)ethanol
CID 66093920
(3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol
CID 54090204
(3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol
CID 10637786
2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran
CID 102583772
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol?
The IUPAC name of 2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol (CID 86089329) is 2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol.
What is the SMILES notation for 2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol?
The canonical SMILES for 2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol is CC1(CCO)Oc2ccc([N+](=O)[O-])cc2O1.
What is the InChIKey of 2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol?
The InChIKey is OOCDFYMQXAZHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-10(4-5-12)15-8-3-2-7(11(13)14)6-9(8)16-10/h2-3,6,12H,4-5H2,1H3.
What are the key properties of 2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol?
2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol has a molecular weight of 225.20 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol is sourced from PubChem (CID 86089329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).