6-nitro-1,3-benzodioxole-5-carbaldehyde

C8H5NO5 — CID 12840

IUPAC6-nitro-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C8H5NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-3H,4H2
InChIKeyNRZWECORTTWSEF-UHFFFAOYSA-N
MW195.13 g/mol
LogP1.14
Rot. Bonds2

About 6-nitro-1,3-benzodioxole-5-carbaldehyde

6-nitro-1,3-benzodioxole-5-carbaldehyde (PubChem CID 12840) has the molecular formula C8H5NO5 and a molecular weight of 195.13 g/mol. Its IUPAC name is 6-nitro-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-nitro-1,3-benzodioxole-5-carbaldehyde
PubChem CID12840
Molecular FormulaC8H5NO5
Molecular Weight195.13 g/mol
Exact Mass195.02
IUPAC Name6-nitro-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C8H5NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-3H,4H2
InChIKeyNRZWECORTTWSEF-UHFFFAOYSA-N
XLogP1.14
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.13
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 6-nitro-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-nitro-1,3-benzodioxole-5-carbaldehyde (CID 12840) is 6-nitro-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-nitro-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-nitro-1,3-benzodioxole-5-carbaldehyde is O=Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 6-nitro-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is NRZWECORTTWSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-3H,4H2.
What are the key properties of 6-nitro-1,3-benzodioxole-5-carbaldehyde?
6-nitro-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 195.13 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 12840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).