2-methyl-3,5-dinitrobenzaldehyde

C8H6N2O5 — CID 23587262

IUPAC2-methyl-3,5-dinitrobenzaldehyde
SMILESCc1c(C=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O5/c1-5-6(4-11)2-7(9(12)13)3-8(5)10(14)15/h2-4H,1H3
InChIKeyYDBGZXMQDGMDJK-UHFFFAOYSA-N
MW210.15 g/mol
LogP1.62
Rot. Bonds3

About 2-methyl-3,5-dinitrobenzaldehyde

2-methyl-3,5-dinitrobenzaldehyde (PubChem CID 23587262) has the molecular formula C8H6N2O5 and a molecular weight of 210.15 g/mol. Its IUPAC name is 2-methyl-3,5-dinitrobenzaldehyde.

Molecular Properties

Compound Name2-methyl-3,5-dinitrobenzaldehyde
PubChem CID23587262
Molecular FormulaC8H6N2O5
Molecular Weight210.15 g/mol
Exact Mass210.03
IUPAC Name2-methyl-3,5-dinitrobenzaldehyde
SMILESCc1c(C=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O5/c1-5-6(4-11)2-7(9(12)13)3-8(5)10(14)15/h2-4H,1H3
InChIKeyYDBGZXMQDGMDJK-UHFFFAOYSA-N
XLogP1.62
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 51.62
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 2-methyl-3,5-dinitrobenzaldehyde?
The IUPAC name of 2-methyl-3,5-dinitrobenzaldehyde (CID 23587262) is 2-methyl-3,5-dinitrobenzaldehyde.
What is the SMILES notation for 2-methyl-3,5-dinitrobenzaldehyde?
The canonical SMILES for 2-methyl-3,5-dinitrobenzaldehyde is Cc1c(C=O)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3,5-dinitrobenzaldehyde?
The InChIKey is YDBGZXMQDGMDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O5/c1-5-6(4-11)2-7(9(12)13)3-8(5)10(14)15/h2-4H,1H3.
What are the key properties of 2-methyl-3,5-dinitrobenzaldehyde?
2-methyl-3,5-dinitrobenzaldehyde has a molecular weight of 210.15 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,5-dinitrobenzaldehyde is sourced from PubChem (CID 23587262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).