2,3,6-trimethoxy-5-nitrobenzaldehyde

C10H11NO6 — CID 18457840

IUPAC2,3,6-trimethoxy-5-nitrobenzaldehyde
SMILESCOc1cc([N+](=O)[O-])c(OC)c(C=O)c1OC
InChIInChI=1S/C10H11NO6/c1-15-8-4-7(11(13)14)9(16-2)6(5-12)10(8)17-3/h4-5H,1-3H3
InChIKeyYGXBLYQNHKOWCM-UHFFFAOYSA-N
MW241.20 g/mol
LogP1.43
Rot. Bonds5

About 2,3,6-trimethoxy-5-nitrobenzaldehyde

2,3,6-trimethoxy-5-nitrobenzaldehyde (PubChem CID 18457840) has the molecular formula C10H11NO6 and a molecular weight of 241.20 g/mol. Its IUPAC name is 2,3,6-trimethoxy-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2,3,6-trimethoxy-5-nitrobenzaldehyde
PubChem CID18457840
Molecular FormulaC10H11NO6
Molecular Weight241.20 g/mol
Exact Mass241.06
IUPAC Name2,3,6-trimethoxy-5-nitrobenzaldehyde
SMILESCOc1cc([N+](=O)[O-])c(OC)c(C=O)c1OC
InChIInChI=1S/C10H11NO6/c1-15-8-4-7(11(13)14)9(16-2)6(5-12)10(8)17-3/h4-5H,1-3H3
InChIKeyYGXBLYQNHKOWCM-UHFFFAOYSA-N
XLogP1.43
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,3,6-trimethoxy-5-nitrobenzaldehyde?
The IUPAC name of 2,3,6-trimethoxy-5-nitrobenzaldehyde (CID 18457840) is 2,3,6-trimethoxy-5-nitrobenzaldehyde.
What is the SMILES notation for 2,3,6-trimethoxy-5-nitrobenzaldehyde?
The canonical SMILES for 2,3,6-trimethoxy-5-nitrobenzaldehyde is COc1cc([N+](=O)[O-])c(OC)c(C=O)c1OC.
What is the InChIKey of 2,3,6-trimethoxy-5-nitrobenzaldehyde?
The InChIKey is YGXBLYQNHKOWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6/c1-15-8-4-7(11(13)14)9(16-2)6(5-12)10(8)17-3/h4-5H,1-3H3.
What are the key properties of 2,3,6-trimethoxy-5-nitrobenzaldehyde?
2,3,6-trimethoxy-5-nitrobenzaldehyde has a molecular weight of 241.20 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethoxy-5-nitrobenzaldehyde is sourced from PubChem (CID 18457840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).