(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethanol

C9H9NO5 — CID 54222416

IUPAC(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethanol
SMILESO=[N+]([O-])C[C@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H9NO5/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8/h1-3,7,11H,4-5H2/t7-/m0/s1
InChIKeyQDNBPTZNZMPBBO-ZETCQYMHSA-N
MW211.17 g/mol
LogP0.73
Rot. Bonds3

About (1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethanol

(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethanol (PubChem CID 54222416) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is (1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethanol.

Molecular Properties

Compound Name(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethanol
PubChem CID54222416
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethanol
SMILESO=[N+]([O-])C[C@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H9NO5/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8/h1-3,7,11H,4-5H2/t7-/m0/s1
InChIKeyQDNBPTZNZMPBBO-ZETCQYMHSA-N
XLogP0.73
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 50.73
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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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethanol?
The IUPAC name of (1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethanol (CID 54222416) is (1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethanol.
What is the SMILES notation for (1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethanol?
The canonical SMILES for (1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethanol is O=[N+]([O-])C[C@H](O)c1ccc2c(c1)OCO2.
What is the InChIKey of (1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethanol?
The InChIKey is QDNBPTZNZMPBBO-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H9NO5/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8/h1-3,7,11H,4-5H2/t7-/m0/s1.
What are the key properties of (1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethanol?
(1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethanol has a molecular weight of 211.17 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1,3-benzodioxol-5-yl)-2-nitroethanol is sourced from PubChem (CID 54222416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).