2-acetyl-4-methoxy-6-nitrobenzaldehyde

C10H9NO5 — CID 171022621

IUPAC2-acetyl-4-methoxy-6-nitrobenzaldehyde
SMILESCOc1cc(C(C)=O)c(C=O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9NO5/c1-6(13)8-3-7(16-2)4-10(11(14)15)9(8)5-12/h3-5H,1-2H3
InChIKeyPDYDHEAXOWKJBS-UHFFFAOYSA-N
MW223.18 g/mol
LogP1.62
Rot. Bonds4

About 2-acetyl-4-methoxy-6-nitrobenzaldehyde

2-acetyl-4-methoxy-6-nitrobenzaldehyde (PubChem CID 171022621) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is 2-acetyl-4-methoxy-6-nitrobenzaldehyde.

Molecular Properties

Compound Name2-acetyl-4-methoxy-6-nitrobenzaldehyde
PubChem CID171022621
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Name2-acetyl-4-methoxy-6-nitrobenzaldehyde
SMILESCOc1cc(C(C)=O)c(C=O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9NO5/c1-6(13)8-3-7(16-2)4-10(11(14)15)9(8)5-12/h3-5H,1-2H3
InChIKeyPDYDHEAXOWKJBS-UHFFFAOYSA-N
XLogP1.62
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
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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Related Compounds

1-[5-methoxy-3-nitro-2-(trifluoromethyl)phenyl]ethanone
CID 171026031
N-(4-formyl-3-methoxy-5-nitrophenyl)acetamide
CID 141315408
4-acetyl-2-methyl-6-nitrobenzaldehyde
CID 171013079
5-methoxy-3-nitro-2-sulfanylbenzaldehyde
CID 139830624
6-acetyl-2-iodo-3-nitrobenzaldehyde
CID 171017070
3-formyl-5-methoxy-2-nitrobenzoyl chloride
CID 171023119
1,5-dimethoxy-3-nitro-2-[(E)-2-nitroethenyl]benzene
CID 1421523
2-(difluoromethoxy)-5-methoxy-3-nitrobenzoic acid
CID 119015385
5-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131301576
2-hydroxy-4-methoxy-6-nitrobenzoic acid
CID 170739780
4-methoxy-1-nitro-2-prop-1-en-2-ylbenzene
CID 53341761
2,4-dimethoxy-6-nitrobenzoic acid
CID 4913003

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-methoxy-6-nitrobenzaldehyde?
The IUPAC name of 2-acetyl-4-methoxy-6-nitrobenzaldehyde (CID 171022621) is 2-acetyl-4-methoxy-6-nitrobenzaldehyde.
What is the SMILES notation for 2-acetyl-4-methoxy-6-nitrobenzaldehyde?
The canonical SMILES for 2-acetyl-4-methoxy-6-nitrobenzaldehyde is COc1cc(C(C)=O)c(C=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-acetyl-4-methoxy-6-nitrobenzaldehyde?
The InChIKey is PDYDHEAXOWKJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5/c1-6(13)8-3-7(16-2)4-10(11(14)15)9(8)5-12/h3-5H,1-2H3.
What are the key properties of 2-acetyl-4-methoxy-6-nitrobenzaldehyde?
2-acetyl-4-methoxy-6-nitrobenzaldehyde has a molecular weight of 223.18 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-methoxy-6-nitrobenzaldehyde is sourced from PubChem (CID 171022621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).