3-(hydroxymethoxy)-5-nitrobenzaldehyde

C8H7NO5 — CID 142809065

IUPAC3-(hydroxymethoxy)-5-nitrobenzaldehyde
SMILESO=Cc1cc(OCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO5/c10-4-6-1-7(9(12)13)3-8(2-6)14-5-11/h1-4,11H,5H2
InChIKeyKKKYFCFFQRTOGD-UHFFFAOYSA-N
MW197.15 g/mol
LogP0.74
Rot. Bonds4

About 3-(hydroxymethoxy)-5-nitrobenzaldehyde

3-(hydroxymethoxy)-5-nitrobenzaldehyde (PubChem CID 142809065) has the molecular formula C8H7NO5 and a molecular weight of 197.15 g/mol. Its IUPAC name is 3-(hydroxymethoxy)-5-nitrobenzaldehyde.

Molecular Properties

Compound Name3-(hydroxymethoxy)-5-nitrobenzaldehyde
PubChem CID142809065
Molecular FormulaC8H7NO5
Molecular Weight197.15 g/mol
Exact Mass197.03
IUPAC Name3-(hydroxymethoxy)-5-nitrobenzaldehyde
SMILESO=Cc1cc(OCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO5/c10-4-6-1-7(9(12)13)3-8(2-6)14-5-11/h1-4,11H,5H2
InChIKeyKKKYFCFFQRTOGD-UHFFFAOYSA-N
XLogP0.74
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 3-(hydroxymethoxy)-5-nitrobenzaldehyde?
The IUPAC name of 3-(hydroxymethoxy)-5-nitrobenzaldehyde (CID 142809065) is 3-(hydroxymethoxy)-5-nitrobenzaldehyde.
What is the SMILES notation for 3-(hydroxymethoxy)-5-nitrobenzaldehyde?
The canonical SMILES for 3-(hydroxymethoxy)-5-nitrobenzaldehyde is O=Cc1cc(OCO)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(hydroxymethoxy)-5-nitrobenzaldehyde?
The InChIKey is KKKYFCFFQRTOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5/c10-4-6-1-7(9(12)13)3-8(2-6)14-5-11/h1-4,11H,5H2.
What are the key properties of 3-(hydroxymethoxy)-5-nitrobenzaldehyde?
3-(hydroxymethoxy)-5-nitrobenzaldehyde has a molecular weight of 197.15 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethoxy)-5-nitrobenzaldehyde is sourced from PubChem (CID 142809065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).