(2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine

C9H9NO5 — CID 174356582

IUPAC(2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine
SMILESCO[C@H]1COc2c(cccc2[N+](=O)[O-])O1
InChIInChI=1S/C9H9NO5/c1-13-8-5-14-9-6(10(11)12)3-2-4-7(9)15-8/h2-4,8H,5H2,1H3/t8-/m1/s1
InChIKeyMSKZHULUXCQSDP-MRVPVSSYSA-N
MW211.17 g/mol
LogP1.34
Rot. Bonds2

About (2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine

(2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine (PubChem CID 174356582) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is (2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name(2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine
PubChem CID174356582
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name(2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine
SMILESCO[C@H]1COc2c(cccc2[N+](=O)[O-])O1
InChIInChI=1S/C9H9NO5/c1-13-8-5-14-9-6(10(11)12)3-2-4-7(9)15-8/h2-4,8H,5H2,1H3/t8-/m1/s1
InChIKeyMSKZHULUXCQSDP-MRVPVSSYSA-N
XLogP1.34
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 51.34
H-Bond Donors ≤ 50
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

5-fluoro-2-methoxy-2,3-dihydro-1,4-benzodioxine
CID 174359912
7-nitro-2,3-dihydro-1-benzofuran-3-amine
CID 55294579
(3R)-7-nitro-2,3-dihydro-1-benzofuran-3-amine
CID 130686465
ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 174816441
(5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl methanesulfonate
CID 146472626
2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 21467393
(E)-N-methoxy-8-nitro-2,3-dihydrochromen-4-imine
CID 177390082
2-(methoxymethyl)-8-nitro-5-oxido-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-5-ium
CID 138543731
2-nitro-7-oxabicyclo[4.2.0]octa-1,3,5-triene-8-carbonitrile
CID 22060417
[(2S)-7-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
CID 129411470
(5-nitro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 5-hydroxy-2-methylbenzenesulfonate
CID 88741535
(3S)-3-[(1S)-1-hydroxyethyl]-9-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 139581336

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of (2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine (CID 174356582) is (2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for (2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for (2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine is CO[C@H]1COc2c(cccc2[N+](=O)[O-])O1.
What is the InChIKey of (2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is MSKZHULUXCQSDP-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-13-8-5-14-9-6(10(11)12)3-2-4-7(9)15-8/h2-4,8H,5H2,1H3/t8-/m1/s1.
What are the key properties of (2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine?
(2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 211.17 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methoxy-5-nitro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 174356582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).