4-acetyl-2-methyl-6-nitrobenzaldehyde

C10H9NO4 — CID 171013079

IUPAC4-acetyl-2-methyl-6-nitrobenzaldehyde
SMILESCC(=O)c1cc(C)c(C=O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9NO4/c1-6-3-8(7(2)13)4-10(11(14)15)9(6)5-12/h3-5H,1-2H3
InChIKeyCALURYUFENOSDB-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.92
Rot. Bonds3

About 4-acetyl-2-methyl-6-nitrobenzaldehyde

4-acetyl-2-methyl-6-nitrobenzaldehyde (PubChem CID 171013079) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 4-acetyl-2-methyl-6-nitrobenzaldehyde.

Molecular Properties

Compound Name4-acetyl-2-methyl-6-nitrobenzaldehyde
PubChem CID171013079
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name4-acetyl-2-methyl-6-nitrobenzaldehyde
SMILESCC(=O)c1cc(C)c(C=O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9NO4/c1-6-3-8(7(2)13)4-10(11(14)15)9(6)5-12/h3-5H,1-2H3
InChIKeyCALURYUFENOSDB-UHFFFAOYSA-N
XLogP1.92
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde
CID 171014974
4-formyl-3-hydroxy-5-nitrobenzoic acid
CID 176515657
5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride
CID 43118916
5-acetyl-2-methyl-3-nitrobenzenesulfonamide
CID 63839838
2-acetyl-4-methoxy-6-nitrobenzaldehyde
CID 171022621
1-(3-amino-5-methyl-4-nitrophenyl)ethanone
CID 171023644
4-acetyl-2-(difluoromethoxy)-6-methylbenzaldehyde
CID 171032070
1-(3-amino-4-bromo-5-nitrophenyl)ethanone
CID 171017532
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
5-acetyl-2-amino-3-nitrobenzonitrile
CID 171013852
sodium 4-acetyl-2-nitrophenolate
CID 158587086
6-acetyl-2-iodo-3-nitrobenzaldehyde
CID 171017070

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-methyl-6-nitrobenzaldehyde?
The IUPAC name of 4-acetyl-2-methyl-6-nitrobenzaldehyde (CID 171013079) is 4-acetyl-2-methyl-6-nitrobenzaldehyde.
What is the SMILES notation for 4-acetyl-2-methyl-6-nitrobenzaldehyde?
The canonical SMILES for 4-acetyl-2-methyl-6-nitrobenzaldehyde is CC(=O)c1cc(C)c(C=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-acetyl-2-methyl-6-nitrobenzaldehyde?
The InChIKey is CALURYUFENOSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-6-3-8(7(2)13)4-10(11(14)15)9(6)5-12/h3-5H,1-2H3.
What are the key properties of 4-acetyl-2-methyl-6-nitrobenzaldehyde?
4-acetyl-2-methyl-6-nitrobenzaldehyde has a molecular weight of 207.19 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-methyl-6-nitrobenzaldehyde is sourced from PubChem (CID 171013079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).