3-nitro-4-(1-oxopropan-2-yl)benzaldehyde

C10H9NO4 — CID 134639381

IUPAC3-nitro-4-(1-oxopropan-2-yl)benzaldehyde
SMILESCC(C=O)c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO4/c1-7(5-12)9-3-2-8(6-13)4-10(9)11(14)15/h2-7H,1H3
InChIKeyZBRQTDHLDAFWIO-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.71
Rot. Bonds4

About 3-nitro-4-(1-oxopropan-2-yl)benzaldehyde

3-nitro-4-(1-oxopropan-2-yl)benzaldehyde (PubChem CID 134639381) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 3-nitro-4-(1-oxopropan-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-(1-oxopropan-2-yl)benzaldehyde
PubChem CID134639381
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name3-nitro-4-(1-oxopropan-2-yl)benzaldehyde
SMILESCC(C=O)c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO4/c1-7(5-12)9-3-2-8(6-13)4-10(9)11(14)15/h2-7H,1H3
InChIKeyZBRQTDHLDAFWIO-UHFFFAOYSA-N
XLogP1.71
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.71
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

3-nitro-4-(1-oxopropan-2-yl)benzonitrile
CID 134639457
dimethyl 2-(4-formyl-2-nitrophenyl)propanedioate
CID 131637549
3-(4-formyl-2-nitrophenyl)-2,3-dihydroxypropanamide
CID 171868874
4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
CID 78906939
4-hydroxy-3-nitrobenzaldehyde
CID 18169
4-bromo-3-nitrobenzaldehyde
CID 808792
4-methoxy-3-nitrobenzaldehyde
CID 700608
4-hydroxy-3-nitrobenzaldehyde;iodomethane
CID 174399047
2-(4-formyl-2-nitrophenoxy)propanenitrile
CID 60644313
3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021
4-(2,2-dimethylhydrazinyl)-3-nitrobenzaldehyde
CID 83107477
3-ethoxy-4-(1-oxopropan-2-yl)benzaldehyde
CID 134640111

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(1-oxopropan-2-yl)benzaldehyde?
The IUPAC name of 3-nitro-4-(1-oxopropan-2-yl)benzaldehyde (CID 134639381) is 3-nitro-4-(1-oxopropan-2-yl)benzaldehyde.
What is the SMILES notation for 3-nitro-4-(1-oxopropan-2-yl)benzaldehyde?
The canonical SMILES for 3-nitro-4-(1-oxopropan-2-yl)benzaldehyde is CC(C=O)c1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(1-oxopropan-2-yl)benzaldehyde?
The InChIKey is ZBRQTDHLDAFWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-7(5-12)9-3-2-8(6-13)4-10(9)11(14)15/h2-7H,1H3.
What are the key properties of 3-nitro-4-(1-oxopropan-2-yl)benzaldehyde?
3-nitro-4-(1-oxopropan-2-yl)benzaldehyde has a molecular weight of 207.19 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(1-oxopropan-2-yl)benzaldehyde is sourced from PubChem (CID 134639381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).